data_VM6
# 
_chem_comp.id                                    VM6 
_chem_comp.name                                  "3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H41 N2 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-01 
_chem_comp.pdbx_modified_date                    2023-04-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        552.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VM6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8EBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VM6 N2  N1  N 0 1 N N N 209.782 206.605 145.875 -4.946 0.323  -0.609 N2  VM6 1  
VM6 C2  C1  C 0 1 N N N 209.363 208.888 145.517 -4.601 1.556  1.328  C2  VM6 2  
VM6 O2  O1  O 0 1 N N N 210.089 202.625 147.590 -5.750 -4.229 -2.116 O2  VM6 3  
VM6 C1  C2  C 0 1 N N N 210.197 209.830 144.638 -3.680 2.777  1.386  C1  VM6 4  
VM6 C10 C3  C 0 1 N N N 215.265 207.924 150.888 1.973  -1.866 0.176  C10 VM6 5  
VM6 C11 C4  C 0 1 N N N 216.228 209.748 152.273 3.606  -0.454 -1.126 C11 VM6 6  
VM6 C12 C5  C 0 1 N N N 215.181 210.142 153.304 4.200  0.567  -0.154 C12 VM6 7  
VM6 C13 C6  C 0 1 N N N 215.073 211.631 153.461 4.601  1.829  -0.921 C13 VM6 8  
VM6 C14 C7  C 0 1 Y N N 216.795 207.262 152.438 4.065  -2.750 -0.174 C14 VM6 9  
VM6 C15 C8  C 0 1 Y N N 217.735 207.281 153.453 5.387  -2.962 -0.564 C15 VM6 10 
VM6 C16 C9  C 0 1 Y N N 218.279 206.064 153.833 6.028  -4.137 -0.230 C16 VM6 11 
VM6 C17 C10 C 0 1 Y N N 217.900 204.886 153.224 5.367  -5.112 0.494  C17 VM6 12 
VM6 C18 C11 C 0 1 Y N N 216.954 204.886 152.208 4.056  -4.908 0.886  C18 VM6 13 
VM6 C19 C12 C 0 1 Y N N 216.401 206.091 151.816 3.411  -3.736 0.554  C19 VM6 14 
VM6 C20 C13 C 0 1 N N N 215.370 206.408 150.761 2.014  -3.231 0.829  C20 VM6 15 
VM6 C21 C14 C 0 1 N N N 215.877 205.986 149.370 0.973  -4.158 0.197  C21 VM6 16 
VM6 C22 C15 C 0 1 N N N 214.036 205.711 151.084 1.776  -3.111 2.336  C22 VM6 17 
VM6 C23 C16 C 0 1 N N N 210.318 205.351 146.419 -4.777 -0.622 -1.715 C23 VM6 18 
VM6 C24 C17 C 0 1 N N N 209.698 204.998 147.761 -5.372 -1.977 -1.325 C24 VM6 19 
VM6 C25 C18 C 0 1 N N N 210.335 203.776 148.374 -5.195 -2.963 -2.480 C25 VM6 20 
VM6 C26 C19 C 0 1 Y N N 208.755 206.677 144.931 -6.058 1.147  -0.445 C26 VM6 21 
VM6 C27 C20 C 0 1 Y N N 208.072 205.645 144.304 -7.206 1.284  -1.225 C27 VM6 22 
VM6 C28 C21 C 0 1 Y N N 207.092 205.995 143.404 -8.189 2.180  -0.859 C28 VM6 23 
VM6 C29 C22 C 0 1 Y N N 206.793 207.316 143.137 -8.046 2.946  0.282  C29 VM6 24 
VM6 C3  C23 C 0 1 N N N 208.532 209.692 146.525 -4.812 0.980  2.730  C3  VM6 25 
VM6 C30 C24 C 0 1 Y N N 207.477 208.343 143.772 -6.910 2.815  1.062  C30 VM6 26 
VM6 C31 C25 C 0 1 Y N N 208.468 208.017 144.675 -5.926 1.922  0.700  C31 VM6 27 
VM6 C4  C26 C 0 1 N N N 210.223 207.836 146.218 -4.027 0.503  0.404  C4  VM6 28 
VM6 C5  C27 C 0 1 N N N 211.287 208.010 147.128 -2.857 -0.135 0.546  C5  VM6 29 
VM6 C6  C28 C 0 1 N N N 211.788 209.194 147.550 -1.987 0.173  1.687  C6  VM6 30 
VM6 C7  C29 C 0 1 N N N 212.793 209.440 148.480 -0.785 -0.391 1.779  C7  VM6 31 
VM6 C8  C30 C 0 1 N N N 213.559 208.536 149.208 -0.363 -1.434 0.775  C8  VM6 32 
VM6 C9  C31 C 0 1 N N N 214.484 208.832 150.171 0.950  -1.032 0.155  C9  VM6 33 
VM6 N1  N2  N 0 1 N N N 216.086 208.345 151.860 3.222  -1.662 -0.391 N1  VM6 34 
VM6 O1  O2  O 0 1 N N N 213.997 211.976 154.361 5.155  2.783  -0.013 O1  VM6 35 
VM6 OP1 O3  O 0 1 N N N 213.406 214.190 152.868 6.691  4.065  -1.551 OP1 VM6 36 
VM6 OP2 O4  O 0 1 N N N 215.046 214.411 155.044 4.451  5.103  -1.028 OP2 VM6 37 
VM6 P   P1  P 0 1 N N N 213.752 213.614 154.384 5.686  4.230  -0.477 P   VM6 38 
VM6 H1  H1  H 0 1 N N N 210.500 201.871 147.996 -5.673 -4.905 -2.803 H1  VM6 39 
VM6 H2  H2  H 0 1 N N N 210.841 210.454 145.276 -3.576 3.201  0.387  H2  VM6 40 
VM6 H3  H3  H 0 1 N N N 210.823 209.236 143.955 -4.108 3.524  2.055  H3  VM6 41 
VM6 H4  H4  H 0 1 N N N 209.526 210.475 144.052 -2.700 2.475  1.757  H4  VM6 42 
VM6 H5  H5  H 0 1 N N N 217.228 209.892 152.708 2.727  -0.027 -1.610 H5  VM6 43 
VM6 H6  H6  H 0 1 N N N 216.117 210.393 151.389 4.349  -0.710 -1.882 H6  VM6 44 
VM6 H7  H7  H 0 1 N N N 214.205 209.747 152.986 3.457  0.823  0.602  H7  VM6 45 
VM6 H8  H8  H 0 1 N N N 215.456 209.702 154.274 5.078  0.141  0.330  H8  VM6 46 
VM6 H9  H9  H 0 1 N N N 216.019 212.021 153.864 5.344  1.573  -1.677 H9  VM6 47 
VM6 H10 H10 H 0 1 N N N 214.880 212.084 152.477 3.722  2.255  -1.405 H10 VM6 48 
VM6 H11 H11 H 0 1 N N N 218.032 208.204 153.929 5.909  -2.205 -1.130 H11 VM6 49 
VM6 H12 H12 H 0 1 N N N 219.015 206.038 154.623 7.052  -4.296 -0.536 H12 VM6 50 
VM6 H13 H13 H 0 1 N N N 218.344 203.954 153.541 5.873  -6.030 0.753  H13 VM6 51 
VM6 H14 H14 H 0 1 N N N 216.656 203.963 151.733 3.537  -5.668 1.451  H14 VM6 52 
VM6 H15 H15 H 0 1 N N N 215.939 204.889 149.319 1.183  -4.268 -0.867 H15 VM6 53 
VM6 H16 H16 H 0 1 N N N 215.181 206.350 148.600 1.017  -5.135 0.679  H16 VM6 54 
VM6 H17 H17 H 0 1 N N N 216.874 206.418 149.197 -0.021 -3.732 0.329  H17 VM6 55 
VM6 H18 H18 H 0 1 N N N 213.690 206.024 152.080 0.763  -2.750 2.516  H18 VM6 56 
VM6 H19 H19 H 0 1 N N N 213.285 205.990 150.330 1.902  -4.087 2.803  H19 VM6 57 
VM6 H20 H20 H 0 1 N N N 214.180 204.621 151.072 2.493  -2.409 2.762  H20 VM6 58 
VM6 H21 H21 H 0 1 N N N 210.110 204.538 145.708 -5.289 -0.242 -2.599 H21 VM6 59 
VM6 H22 H22 H 0 1 N N N 211.405 205.456 146.548 -3.716 -0.740 -1.933 H22 VM6 60 
VM6 H23 H23 H 0 1 N N N 209.828 205.848 148.447 -4.859 -2.357 -0.441 H23 VM6 61 
VM6 H24 H24 H 0 1 N N N 208.625 204.804 147.616 -6.433 -1.858 -1.107 H24 VM6 62 
VM6 H25 H25 H 0 1 N N N 209.919 203.621 149.380 -4.133 -3.082 -2.698 H25 VM6 63 
VM6 H26 H26 H 0 1 N N N 211.421 203.935 148.447 -5.707 -2.583 -3.364 H26 VM6 64 
VM6 H27 H27 H 0 1 N N N 208.300 204.610 144.514 -7.325 0.689  -2.118 H27 VM6 65 
VM6 H28 H28 H 0 1 N N N 206.543 205.217 142.894 -9.076 2.282  -1.468 H28 VM6 66 
VM6 H29 H29 H 0 1 N N N 206.017 207.553 142.425 -8.818 3.647  0.565  H29 VM6 67 
VM6 H30 H30 H 0 1 N N N 207.941 209.003 147.146 -3.857 0.640  3.130  H30 VM6 68 
VM6 H31 H31 H 0 1 N N N 209.204 210.280 147.167 -5.225 1.751  3.381  H31 VM6 69 
VM6 H32 H32 H 0 1 N N N 207.855 210.370 145.984 -5.504 0.140  2.677  H32 VM6 70 
VM6 H33 H33 H 0 1 N N N 207.239 209.376 143.564 -6.796 3.412  1.955  H33 VM6 71 
VM6 H34 H34 H 0 1 N N N 211.744 207.115 147.525 -2.554 -0.876 -0.179 H34 VM6 72 
VM6 H35 H35 H 0 1 N N N 211.345 210.071 147.102 -2.322 0.858  2.452  H35 VM6 73 
VM6 H36 H36 H 0 1 N N N 213.009 210.482 148.663 -0.112 -0.102 2.572  H36 VM6 74 
VM6 H37 H37 H 0 1 N N N 212.829 207.882 149.707 -0.249 -2.395 1.276  H37 VM6 75 
VM6 H38 H38 H 0 1 N N N 214.111 207.958 148.452 -1.122 -1.517 -0.003 H38 VM6 76 
VM6 H39 H39 H 0 1 N N N 214.625 209.878 150.401 1.055  -0.061 -0.306 H39 VM6 77 
VM6 H41 H41 H 0 1 N N N 215.363 215.063 154.430 3.753  5.252  -0.376 H41 VM6 78 
VM6 OP3 O5  O 0 1 N Y N 212.507 213.787 155.303 6.359  4.983  0.777  OP3 VM6 79 
VM6 H43 H43 H 0 1 N N N 211.801 214.188 154.809 6.702  5.863  0.570  H43 VM6 80 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
VM6 C29 C28 DOUB Y N 1  
VM6 C29 C30 SING Y N 2  
VM6 C28 C27 SING Y N 3  
VM6 C30 C31 DOUB Y N 4  
VM6 C27 C26 DOUB Y N 5  
VM6 C1  C2  SING N N 6  
VM6 C31 C26 SING Y N 7  
VM6 C31 C2  SING N N 8  
VM6 C26 N2  SING N N 9  
VM6 C2  C4  SING N N 10 
VM6 C2  C3  SING N N 11 
VM6 N2  C4  SING N N 12 
VM6 N2  C23 SING N N 13 
VM6 C4  C5  DOUB N E 14 
VM6 C23 C24 SING N N 15 
VM6 C5  C6  SING N N 16 
VM6 C6  C7  DOUB N Z 17 
VM6 O2  C25 SING N N 18 
VM6 C24 C25 SING N N 19 
VM6 C7  C8  SING N N 20 
VM6 C8  C9  SING N N 21 
VM6 C21 C20 SING N N 22 
VM6 C9  C10 DOUB N E 23 
VM6 C20 C10 SING N N 24 
VM6 C20 C22 SING N N 25 
VM6 C20 C19 SING N N 26 
VM6 C10 N1  SING N N 27 
VM6 C19 C18 DOUB Y N 28 
VM6 C19 C14 SING Y N 29 
VM6 N1  C11 SING N N 30 
VM6 N1  C14 SING N N 31 
VM6 C18 C17 SING Y N 32 
VM6 C11 C12 SING N N 33 
VM6 C14 C15 DOUB Y N 34 
VM6 OP1 P   DOUB N N 35 
VM6 C17 C16 DOUB Y N 36 
VM6 C12 C13 SING N N 37 
VM6 C15 C16 SING Y N 38 
VM6 C13 O1  SING N N 39 
VM6 O1  P   SING N N 40 
VM6 P   OP2 SING N N 41 
VM6 O2  H1  SING N N 42 
VM6 C1  H2  SING N N 43 
VM6 C1  H3  SING N N 44 
VM6 C1  H4  SING N N 45 
VM6 C11 H5  SING N N 46 
VM6 C11 H6  SING N N 47 
VM6 C12 H7  SING N N 48 
VM6 C12 H8  SING N N 49 
VM6 C13 H9  SING N N 50 
VM6 C13 H10 SING N N 51 
VM6 C15 H11 SING N N 52 
VM6 C16 H12 SING N N 53 
VM6 C17 H13 SING N N 54 
VM6 C18 H14 SING N N 55 
VM6 C21 H15 SING N N 56 
VM6 C21 H16 SING N N 57 
VM6 C21 H17 SING N N 58 
VM6 C22 H18 SING N N 59 
VM6 C22 H19 SING N N 60 
VM6 C22 H20 SING N N 61 
VM6 C23 H21 SING N N 62 
VM6 C23 H22 SING N N 63 
VM6 C24 H23 SING N N 64 
VM6 C24 H24 SING N N 65 
VM6 C25 H25 SING N N 66 
VM6 C25 H26 SING N N 67 
VM6 C27 H27 SING N N 68 
VM6 C28 H28 SING N N 69 
VM6 C29 H29 SING N N 70 
VM6 C3  H30 SING N N 71 
VM6 C3  H31 SING N N 72 
VM6 C3  H32 SING N N 73 
VM6 C30 H33 SING N N 74 
VM6 C5  H34 SING N N 75 
VM6 C6  H35 SING N N 76 
VM6 C7  H36 SING N N 77 
VM6 C8  H37 SING N N 78 
VM6 C8  H38 SING N N 79 
VM6 C9  H39 SING N N 80 
VM6 OP2 H41 SING N N 81 
VM6 P   OP3 SING N N 82 
VM6 OP3 H43 SING N N 83 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
VM6 SMILES           ACDLabs              12.01 "CC1(C)c2ccccc2N(CCCO)\C1=C\C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C)C"                                                                                                                                                      
VM6 InChI            InChI                1.06  "InChI=1S/C31H41N2O5P/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-38-39(35,36)37/h5-6,8-11,14-19,34H,7,12-13,20-23H2,1-4H3,(H2,35,36,37)/b6-5-,28-18+,29-19+" 
VM6 InChIKey         InChI                1.06  JZJHOUUCIMFVDB-LBWZNSRUSA-N                                                                                                                                                                                                 
VM6 SMILES_CANONICAL CACTVS               3.385 "CC1(C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14"                                                                                                                                                  
VM6 SMILES           CACTVS               3.385 "CC1(C)C(=CCC=CC=C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14"                                                                                                                                                       
VM6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C"                                                                                                                                                    
VM6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C"                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VM6 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphate" 
VM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(2~{E})-2-[(~{Z},5~{E})-5-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-2-ylidene]pent-3-enylidene]-3,3-dimethyl-indol-1-yl]propyl dihydrogen phosphate"                          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VM6 "Create component"   2022-09-01 RCSB 
VM6 "Other modification" 2022-10-25 RCSB 
VM6 "Other modification" 2023-03-16 RCSB 
VM6 "Initial release"    2023-04-19 RCSB 
# 
