data_OE9
# 
_chem_comp.id                                    OE9 
_chem_comp.name                                  "[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H36 N4 O5 Zn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-27 
_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                        670.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OE9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        7UNI 
_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 
OE9 C8  C1  C  0 1 N N N -0.759 -2.275 -0.570 ? ? ? C8  OE9 1  
OE9 C4  C2  C  0 1 N N N 4.177  -6.314 0.382  ? ? ? C4  OE9 2  
OE9 C5  C3  C  0 1 N N N -0.367 -3.257 1.422  ? ? ? C5  OE9 3  
OE9 N3  N1  N  0 1 N N N 3.455  -5.060 -1.564 ? ? ? N3  OE9 4  
OE9 C2  C4  C  0 1 N N N -0.610 -1.921 -1.898 ? ? ? C2  OE9 5  
OE9 N1  N2  N  0 1 N N N 0.048  -3.135 0.191  ? ? ? N1  OE9 6  
OE9 C6  C5  C  0 1 N N R -1.609 -2.415 1.699  ? ? ? C6  OE9 7  
OE9 C1  C6  C  0 1 N N N 0.272  -4.064 2.378  ? ? ? C1  OE9 8  
OE9 C10 C7  C  0 1 N N N -1.306 -1.262 2.690  ? ? ? C10 OE9 9  
OE9 C11 C8  C  0 1 N N N -2.597 -0.498 3.016  ? ? ? C11 OE9 10 
OE9 C12 C9  C  0 1 N N N -3.415 -1.316 4.008  ? ? ? C12 OE9 11 
OE9 C13 C10 C  0 1 Y N N 0.345  -2.294 -2.834 ? ? ? C13 OE9 12 
OE9 C14 C11 C  0 1 Y N N 0.436  -1.874 -4.196 ? ? ? C14 OE9 13 
OE9 C15 C12 C  0 1 Y N N 1.547  -2.482 -4.800 ? ? ? C15 OE9 14 
OE9 C16 C13 C  0 1 Y N N 2.163  -3.297 -3.801 ? ? ? C16 OE9 15 
OE9 C17 C14 C  0 1 N N N -0.505 -0.932 -4.872 ? ? ? C17 OE9 16 
OE9 C18 C15 C  0 1 N N N 1.949  -2.298 -6.203 ? ? ? C18 OE9 17 
OE9 C19 C16 C  0 1 N N N 3.055  -2.611 -6.840 ? ? ? C19 OE9 18 
OE9 C20 C17 C  0 1 N N N 3.881  -4.902 -2.904 ? ? ? C20 OE9 19 
OE9 C21 C18 C  0 1 N N N 5.041  -5.735 -3.077 ? ? ? C21 OE9 20 
OE9 C22 C19 C  0 1 N N N 5.272  -6.340 -1.882 ? ? ? C22 OE9 21 
OE9 C23 C20 C  0 1 N N N 4.255  -5.902 -0.947 ? ? ? C23 OE9 22 
OE9 C24 C21 C  0 1 N N N 5.849  -5.887 -4.337 ? ? ? C24 OE9 23 
OE9 C25 C22 C  0 1 N N N 6.385  -7.278 -1.544 ? ? ? C25 OE9 24 
OE9 C26 C23 C  0 1 N N N 5.856  -8.628 -1.061 ? ? ? C26 OE9 25 
OE9 C27 C24 C  0 1 N N N 3.222  -5.923 1.295  ? ? ? C27 OE9 26 
OE9 C28 C25 C  0 1 N N N 3.043  -6.282 2.692  ? ? ? C28 OE9 27 
OE9 C29 C26 C  0 1 N N N 1.922  -5.594 3.137  ? ? ? C29 OE9 28 
OE9 C3  C27 C  0 1 N N N 3.288  -4.112 -3.874 ? ? ? C3  OE9 29 
OE9 C30 C28 C  0 1 N N N 1.392  -4.793 2.062  ? ? ? C30 OE9 30 
OE9 C31 C29 C  0 1 N N N 3.927  -7.224 3.466  ? ? ? C31 OE9 31 
OE9 C32 C30 C  0 1 N N N 1.067  -5.366 4.288  ? ? ? C32 OE9 32 
OE9 C33 C31 C  0 1 N N R -0.074 -4.358 3.852  ? ? ? C33 OE9 33 
OE9 C34 C32 C  0 1 N N N -1.426 -5.035 4.126  ? ? ? C34 OE9 34 
OE9 C35 C33 C  0 1 N N N -1.495 -6.381 2.221  ? ? ? C35 OE9 35 
OE9 C7  C34 C  0 1 N N S -1.894 -1.807 0.313  ? ? ? C7  OE9 36 
OE9 C9  C35 C  0 1 N N N -3.177 -2.496 -0.192 ? ? ? C9  OE9 37 
OE9 N2  N3  N  0 1 Y N N 1.424  -3.169 -2.605 ? ? ? N2  OE9 38 
OE9 N4  N4  N  0 1 N N R 2.200  -5.017 0.940  ? ? ? N4  OE9 39 
OE9 O1  O1  O  0 1 N N N -2.997 -2.389 4.439  ? ? ? O1  OE9 40 
OE9 O2  O2  O  0 1 N N N -4.577 -0.781 4.447  ? ? ? O2  OE9 41 
OE9 O3  O3  O  0 1 N N N 1.132  -5.832 5.418  ? ? ? O3  OE9 42 
OE9 O4  O4  O  0 1 N N N -1.989 -5.096 5.205  ? ? ? O4  OE9 43 
OE9 O5  O5  O  0 1 N N N -2.068 -5.285 2.996  ? ? ? O5  OE9 44 
OE9 ZN1 ZN1 ZN 0 0 N N N 1.690  -4.216 -0.830 ? ? ? ZN1 OE9 45 
OE9 H1  H1  H  0 1 N N N 4.934  -7.002 0.728  ? ? ? H1  OE9 46 
OE9 H2  H2  H  0 1 N N N -1.362 -1.241 -2.269 ? ? ? H2  OE9 47 
OE9 H3  H3  H  0 1 N N N -0.886 -1.679 3.617  ? ? ? H3  OE9 48 
OE9 H4  H4  H  0 1 N N N -0.579 -0.572 2.236  ? ? ? H4  OE9 49 
OE9 H5  H5  H  0 1 N N N -2.347 0.478  3.459  ? ? ? H5  OE9 50 
OE9 H6  H6  H  0 1 N N N -3.179 -0.345 2.095  ? ? ? H6  OE9 51 
OE9 H7  H7  H  0 1 N N N -1.331 -1.500 -5.325 ? ? ? H7  OE9 52 
OE9 H8  H8  H  0 1 N N N -0.909 -0.224 -4.133 ? ? ? H8  OE9 53 
OE9 H9  H9  H  0 1 N N N 0.032  -0.377 -5.656 ? ? ? H9  OE9 54 
OE9 H10 H10 H  0 1 N N N 1.202  -1.820 -6.820 ? ? ? H10 OE9 55 
OE9 H11 H11 H  0 1 N N N 3.154  -2.386 -7.892 ? ? ? H11 OE9 56 
OE9 H12 H12 H  0 1 N N N 3.864  -3.093 -6.312 ? ? ? H12 OE9 57 
OE9 H13 H13 H  0 1 N N N 6.675  -6.592 -4.161 ? ? ? H13 OE9 58 
OE9 H14 H14 H  0 1 N N N 5.205  -6.271 -5.142 ? ? ? H14 OE9 59 
OE9 H15 H15 H  0 1 N N N 6.259  -4.909 -4.630 ? ? ? H15 OE9 60 
OE9 H16 H16 H  0 1 N N N 7.003  -7.437 -2.440 ? ? ? H16 OE9 61 
OE9 H17 H17 H  0 1 N N N 7.000  -6.831 -0.749 ? ? ? H17 OE9 62 
OE9 H18 H18 H  0 1 N N N 6.702  -9.290 -0.822 ? ? ? H18 OE9 63 
OE9 H19 H19 H  0 1 N N N 5.241  -8.480 -0.161 ? ? ? H19 OE9 64 
OE9 H20 H20 H  0 1 N N N 5.244  -9.086 -1.852 ? ? ? H20 OE9 65 
OE9 H21 H21 H  0 1 N N N 3.775  -4.131 -4.838 ? ? ? H21 OE9 66 
OE9 H22 H22 H  0 1 N N N 3.557  -7.310 4.498  ? ? ? H22 OE9 67 
OE9 H23 H23 H  0 1 N N N 3.914  -8.215 2.988  ? ? ? H23 OE9 68 
OE9 H24 H24 H  0 1 N N N 4.956  -6.836 3.476  ? ? ? H24 OE9 69 
OE9 H25 H25 H  0 1 N N N 0.010  -3.436 4.446  ? ? ? H25 OE9 70 
OE9 H26 H26 H  0 1 N N N -2.081 -6.526 1.302  ? ? ? H26 OE9 71 
OE9 H27 H27 H  0 1 N N N -0.455 -6.139 1.958  ? ? ? H27 OE9 72 
OE9 H28 H28 H  0 1 N N N -1.517 -7.304 2.819  ? ? ? H28 OE9 73 
OE9 H29 H29 H  0 1 N N N -4.031 -2.181 0.426  ? ? ? H29 OE9 74 
OE9 H30 H30 H  0 1 N N N -3.358 -2.211 -1.239 ? ? ? H30 OE9 75 
OE9 H31 H31 H  0 1 N N N -3.058 -3.587 -0.124 ? ? ? H31 OE9 76 
OE9 C36 C36 C  0 1 N N N ?      ?      ?      ? ? ? C36 OE9 77 
OE9 H32 H32 H  0 1 N N N -2.449 -3.033 2.049  ? ? ? H32 OE9 78 
OE9 H33 H33 H  0 1 N N N -1.989 -0.712 0.345  ? ? ? H33 OE9 79 
OE9 H34 H34 H  0 1 N N N ?      ?      ?      ? ? ? H34 OE9 80 
OE9 H35 H35 H  0 1 N N N ?      ?      ?      ? ? ? H35 OE9 81 
OE9 H36 H36 H  0 1 N N N ?      ?      ?      ? ? ? H36 OE9 82 
# 
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 
OE9 C19 C18 DOUB N N 1  
OE9 C18 C15 SING N N 2  
OE9 C17 C14 SING N N 3  
OE9 C15 C14 SING Y N 4  
OE9 C15 C16 DOUB Y N 5  
OE9 C24 C21 SING N N 6  
OE9 C14 C13 DOUB Y N 7  
OE9 C3  C16 SING N N 8  
OE9 C3  C20 DOUB N N 9  
OE9 C16 N2  SING Y N 10 
OE9 C21 C20 SING N N 11 
OE9 C21 C22 DOUB N N 12 
OE9 C20 N3  SING N N 13 
OE9 C13 N2  SING Y N 14 
OE9 C13 C2  SING N N 15 
OE9 N2  ZN1 SING N N 16 
OE9 C2  C8  DOUB N N 17 
OE9 C22 C25 SING N N 18 
OE9 C22 C23 SING N N 19 
OE9 N3  C23 DOUB N N 20 
OE9 N3  ZN1 SING N N 21 
OE9 C25 C26 SING N N 22 
OE9 C23 C4  SING N N 23 
OE9 ZN1 N1  SING N N 24 
OE9 ZN1 N4  SING N N 25 
OE9 C8  N1  SING N N 26 
OE9 C8  C7  SING N N 27 
OE9 C9  C7  SING N N 28 
OE9 N1  C5  DOUB N N 29 
OE9 C7  C6  SING N N 30 
OE9 C4  C27 DOUB N N 31 
OE9 N4  C27 SING N N 32 
OE9 N4  C30 SING N N 33 
OE9 C27 C28 SING N N 34 
OE9 C5  C6  SING N N 35 
OE9 C5  C1  SING N N 36 
OE9 C6  C10 SING N N 37 
OE9 C30 C1  DOUB N N 38 
OE9 C30 C29 SING N N 39 
OE9 C35 O5  SING N N 40 
OE9 C1  C33 SING N N 41 
OE9 C10 C11 SING N N 42 
OE9 C28 C29 DOUB N N 43 
OE9 C28 C31 SING N N 44 
OE9 O5  C34 SING N N 45 
OE9 C11 C12 SING N N 46 
OE9 C29 C32 SING N N 47 
OE9 C33 C34 SING N N 48 
OE9 C33 C32 SING N N 49 
OE9 C12 O1  DOUB N N 50 
OE9 C12 O2  SING N N 51 
OE9 C34 O4  DOUB N N 52 
OE9 C32 O3  DOUB N N 53 
OE9 C4  H1  SING N N 54 
OE9 C2  H2  SING N N 55 
OE9 C10 H3  SING N N 56 
OE9 C10 H4  SING N N 57 
OE9 C11 H5  SING N N 58 
OE9 C11 H6  SING N N 59 
OE9 C17 H7  SING N N 60 
OE9 C17 H8  SING N N 61 
OE9 C17 H9  SING N N 62 
OE9 C18 H10 SING N N 63 
OE9 C19 H11 SING N N 64 
OE9 C19 H12 SING N N 65 
OE9 C24 H13 SING N N 66 
OE9 C24 H14 SING N N 67 
OE9 C24 H15 SING N N 68 
OE9 C25 H16 SING N N 69 
OE9 C25 H17 SING N N 70 
OE9 C26 H18 SING N N 71 
OE9 C26 H19 SING N N 72 
OE9 C26 H20 SING N N 73 
OE9 C3  H21 SING N N 74 
OE9 C31 H22 SING N N 75 
OE9 C31 H23 SING N N 76 
OE9 C31 H24 SING N N 77 
OE9 C33 H25 SING N N 78 
OE9 C35 H26 SING N N 79 
OE9 C35 H27 SING N N 80 
OE9 C35 H28 SING N N 81 
OE9 C9  H29 SING N N 82 
OE9 C9  H30 SING N N 83 
OE9 C9  H31 SING N N 84 
OE9 O2  C36 SING N N 85 
OE9 C6  H32 SING N N 86 
OE9 C7  H33 SING N N 87 
OE9 C36 H34 SING N N 88 
OE9 C36 H35 SING N N 89 
OE9 C36 H36 SING N N 90 
# 
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 
OE9 SMILES           ACDLabs              12.01 "O=C(OC)CCC1C(C)C2=Cc3c(C)c(C=C)c4C=C5C(C)=C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](N2=C91)(n34)N5=6)C(=O)OC"                                                                                                                                                         
OE9 InChI            InChI                1.03  "InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,13-15,18,22,32H,1,10-12H2,2-8H3,(H-,37,38,39,40,42);/q-1;+2/p-1/t18-,22+,32+;/m0./s1" 
OE9 InChIKey         InChI                1.03  KSFOOHVZTTVNHW-PIFGRXHESA-M                                                                                                                                                                                                                                        
OE9 SMILES_CANONICAL CACTVS               3.385 "CCC1=C(C)C2=Cc3n4[Zn][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@H]7CCC(=O)OC)C"                                                                                                                                               
OE9 SMILES           CACTVS               3.385 "CCC1=C(C)C2=Cc3n4[Zn][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C"                                                                                                                                                     
OE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C"                                                                                                                                             
OE9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           OE9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OE9 "Create component" 2022-04-27 RCSB 
OE9 "Initial release"  2023-04-19 RCSB 
# 
