data_9VY
# 
_chem_comp.id                                    9VY 
_chem_comp.name                                  "2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H24 F2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-15 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        614.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9VY 
_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        5W2E 
_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 
9VY N1  N1  N 0 1 Y N N -6.961 -7.813  11.884 -2.049  0.660  0.209  N1  9VY 1  
9VY N3  N2  N 0 1 N N N -3.479 -13.418 15.871 5.108   2.610  -0.985 N3  9VY 2  
9VY C4  C1  C 0 1 Y N N -5.335 -10.668 13.310 1.609   1.101  0.148  C4  9VY 3  
9VY C5  C2  C 0 1 Y N N -6.232 -10.035 12.441 0.373   0.467  0.131  C5  9VY 4  
9VY C6  C3  C 0 1 Y N N -6.567 -10.633 11.214 0.308   -0.936 0.146  C6  9VY 5  
9VY C7  C4  C 0 1 N N N -6.656 -10.709 7.664  -2.408  -0.794 -2.052 C7  9VY 6  
9VY C8  C5  C 0 1 N N N -8.897 -10.170 10.502 -1.710  -1.697 1.364  C8  9VY 7  
9VY C10 C6  C 0 1 Y N N -6.813 -8.736  12.854 -0.873  1.269  0.097  C10 9VY 8  
9VY C13 C7  C 0 1 Y N N -8.264 -3.495  10.491 -6.744  0.677  0.099  C13 9VY 9  
9VY C15 C8  C 0 1 Y N N -7.405 -5.531  9.846  -4.860  -0.539 0.627  C15 9VY 10 
9VY C17 C9  C 0 1 Y N N -8.252 -2.269  8.011  -8.560  -1.346 0.607  C17 9VY 11 
9VY C20 C10 C 0 1 N N N -8.533 -3.985  12.992 -5.523  2.844  -0.514 C20 9VY 12 
9VY C21 C11 C 0 1 Y N N -7.839 -6.277  13.524 -3.177  2.748  0.048  C21 9VY 13 
9VY C22 C12 C 0 1 Y N N -7.683 -7.246  14.505 -1.962  3.405  -0.077 C22 9VY 14 
9VY C24 C13 C 0 1 Y N N -2.892 -15.062 12.532 6.335   -0.720 0.245  C24 9VY 15 
9VY C26 C14 C 0 1 Y N N -1.161 -16.502 13.384 8.256   -2.162 0.301  C26 9VY 16 
9VY C28 C15 C 0 1 Y N N -2.255 -17.052 11.329 8.543   0.226  0.273  C28 9VY 17 
9VY O4  O1  O 0 1 N N N -2.460 -11.595 15.038 5.048   2.577  1.236  O4  9VY 18 
9VY C30 C16 C 0 1 N N N -3.205 -12.570 14.884 4.813   2.010  0.185  C30 9VY 19 
9VY C31 C17 C 0 1 N N N -2.725 -13.416 17.112 5.710   3.946  -0.992 C31 9VY 20 
9VY C   C18 C 0 1 Y N N -3.842 -12.833 13.526 4.211   0.672  0.192  C   9VY 21 
9VY C3  C19 C 0 1 Y N N -4.787 -11.893 12.934 2.772   0.340  0.174  C3  9VY 22 
9VY N   N3  N 0 1 N N N -7.455 -10.089 10.226 -0.933  -1.572 0.128  N   9VY 23 
9VY S   S1  S 0 1 N N N -6.705 -9.401  8.826  -1.529  -2.186 -1.290 S   9VY 24 
9VY O2  O2  O 0 1 N N N -5.374 -9.042  9.185  -2.446  -3.190 -0.879 O2  9VY 25 
9VY O1  O3  O 0 1 N N N -7.572 -8.382  8.342  -0.370  -2.516 -2.043 O1  9VY 26 
9VY C9  C20 C 0 1 Y N N -6.026 -11.859 10.836 1.467   -1.690 0.178  C9  9VY 27 
9VY C2  C21 C 0 1 Y N N -5.151 -12.448 11.717 2.707   -1.063 0.189  C2  9VY 28 
9VY O   O4  O 0 1 Y N N -4.515 -13.647 11.519 3.969   -1.540 0.218  O   9VY 29 
9VY C1  C22 C 0 1 Y N N -3.719 -13.859 12.628 4.871   -0.545 0.218  C1  9VY 30 
9VY C29 C23 C 0 1 Y N N -3.035 -15.921 11.447 7.175   0.396  0.248  C29 9VY 31 
9VY C27 C24 C 0 1 Y N N -1.341 -17.307 12.301 9.085   -1.050 0.297  C27 9VY 32 
9VY F1  F1  F 0 1 N N N -0.578 -18.409 12.182 10.426  -1.211 0.322  F1  9VY 33 
9VY C25 C25 C 0 1 Y N N -1.943 -15.371 13.500 6.887   -2.004 0.275  C25 9VY 34 
9VY C23 C26 C 0 1 Y N N -7.169 -8.483  14.171 -0.799  2.653  -0.052 C23 9VY 35 
9VY C11 C27 C 0 1 Y N N -7.460 -6.606  12.191 -3.175  1.345  0.181  C11 9VY 36 
9VY O3  O5  O 0 1 N N N -8.417 -5.102  13.936 -4.347  3.429  0.047  O3  9VY 37 
9VY N2  N4  N 0 1 Y N N -8.170 -4.326  11.604 -5.642  1.450  -0.066 N2  9VY 38 
9VY C19 C28 C 0 1 Y N N -8.719 -2.184  10.376 -8.103  0.936  -0.081 C19 9VY 39 
9VY C18 C29 C 0 1 Y N N -8.708 -1.580  9.128  -8.985  -0.098 0.182  C18 9VY 40 
9VY C16 C30 C 0 1 Y N N -7.811 -3.565  8.169  -7.219  -1.636 0.795  C16 9VY 41 
9VY F   F2  F 0 1 N N N -7.370 -4.243  7.084  -6.808  -2.855 1.208  F   9VY 42 
9VY C14 C31 C 0 1 Y N N -7.796 -4.226  9.398  -6.308  -0.602 0.536  C14 9VY 43 
9VY C12 C32 C 0 1 Y N N -7.638 -5.583  11.176 -4.505  0.706  0.264  C12 9VY 44 
9VY H20 H1  H 0 1 N N N -4.224 -14.075 15.756 4.921   2.158  -1.823 H20 9VY 45 
9VY H   H2  H 0 1 N N N -5.072 -10.215 14.255 1.666   2.180  0.136  H   9VY 46 
9VY H2  H3  H 0 1 N N N -5.987 -11.501 8.031  -3.151  -0.408 -1.354 H2  9VY 47 
9VY H1  H4  H 0 1 N N N -7.668 -11.117 7.529  -1.697  -0.006 -2.299 H1  9VY 48 
9VY H3  H5  H 0 1 N N N -6.282 -10.330 6.701  -2.905  -1.133 -2.961 H3  9VY 49 
9VY H5  H6  H 0 1 N N N -9.058 -10.662 11.473 -2.361  -0.829 1.474  H5  9VY 50 
9VY H6  H7  H 0 1 N N N -9.322 -9.156  10.530 -2.316  -2.602 1.323  H6  9VY 51 
9VY H4  H8  H 0 1 N N N -9.390 -10.752 9.710  -1.032  -1.752 2.216  H4  9VY 52 
9VY H8  H9  H 0 1 N N N -7.000 -6.324  9.235  -4.197  -1.337 0.928  H8  9VY 53 
9VY H9  H10 H 0 1 N N N -8.243 -1.799  7.039  -9.294  -2.115 0.796  H9  9VY 54 
9VY H12 H11 H 0 1 N N N -7.871 -3.175  13.333 -6.398  3.406  -0.189 H12 9VY 55 
9VY H13 H12 H 0 1 N N N -9.575 -3.634  13.000 -5.458  2.871  -1.602 H13 9VY 56 
9VY H14 H13 H 0 1 N N N -7.963 -7.033  15.526 -1.923  4.478  -0.192 H14 9VY 57 
9VY H17 H14 H 0 1 N N N -0.423 -16.743 14.135 8.684   -3.153 0.324  H17 9VY 58 
9VY H18 H15 H 0 1 N N N -2.368 -17.718 10.486 9.194   1.087  0.275  H18 9VY 59 
9VY H22 H16 H 0 1 N N N -3.119 -14.194 17.782 5.875   4.265  -2.021 H22 9VY 60 
9VY H21 H17 H 0 1 N N N -1.665 -13.619 16.897 5.040   4.649  -0.496 H21 9VY 61 
9VY H23 H18 H 0 1 N N N -2.819 -12.433 17.596 6.663   3.918  -0.463 H23 9VY 62 
9VY H7  H19 H 0 1 N N N -6.282 -12.325 9.896  1.408   -2.768 0.190  H7  9VY 63 
9VY H19 H20 H 0 1 N N N -3.768 -15.699 10.686 6.754   1.390  0.229  H19 9VY 64 
9VY H16 H21 H 0 1 N N N -1.817 -14.719 14.352 6.242   -2.871 0.279  H16 9VY 65 
9VY H15 H22 H 0 1 N N N -7.045 -9.245  14.926 0.162   3.138  -0.148 H15 9VY 66 
9VY H11 H23 H 0 1 N N N -9.074 -1.647  11.243 -8.453  1.902  -0.412 H11 9VY 67 
9VY H10 H24 H 0 1 N N N -9.057 -0.564  9.023  -10.043 0.075  0.051  H10 9VY 68 
# 
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 
9VY F   C16 SING N N 1  
9VY C7  S   SING N N 2  
9VY C17 C16 DOUB Y N 3  
9VY C17 C18 SING Y N 4  
9VY C16 C14 SING Y N 5  
9VY O1  S   DOUB N N 6  
9VY S   O2  DOUB N N 7  
9VY S   N   SING N N 8  
9VY C18 C19 DOUB Y N 9  
9VY C14 C15 SING Y N 10 
9VY C14 C13 DOUB Y N 11 
9VY C15 C12 DOUB Y N 12 
9VY N   C8  SING N N 13 
9VY N   C6  SING N N 14 
9VY C19 C13 SING Y N 15 
9VY C13 N2  SING Y N 16 
9VY C9  C6  DOUB Y N 17 
9VY C9  C2  SING Y N 18 
9VY C12 N2  SING Y N 19 
9VY C12 C11 SING N N 20 
9VY C6  C5  SING Y N 21 
9VY C28 C29 DOUB Y N 22 
9VY C28 C27 SING Y N 23 
9VY C29 C24 SING Y N 24 
9VY O   C2  SING Y N 25 
9VY O   C1  SING Y N 26 
9VY N2  C20 SING N N 27 
9VY C2  C3  DOUB Y N 28 
9VY N1  C11 DOUB Y N 29 
9VY N1  C10 SING Y N 30 
9VY F1  C27 SING N N 31 
9VY C11 C21 SING Y N 32 
9VY C27 C26 DOUB Y N 33 
9VY C5  C10 SING N N 34 
9VY C5  C4  DOUB Y N 35 
9VY C24 C1  SING N N 36 
9VY C24 C25 DOUB Y N 37 
9VY C1  C   DOUB Y N 38 
9VY C10 C23 DOUB Y N 39 
9VY C3  C4  SING Y N 40 
9VY C3  C   SING Y N 41 
9VY C20 O3  SING N N 42 
9VY C26 C25 SING Y N 43 
9VY C21 O3  SING N N 44 
9VY C21 C22 DOUB Y N 45 
9VY C   C30 SING N N 46 
9VY C23 C22 SING Y N 47 
9VY C30 O4  DOUB N N 48 
9VY C30 N3  SING N N 49 
9VY N3  C31 SING N N 50 
9VY N3  H20 SING N N 51 
9VY C4  H   SING N N 52 
9VY C7  H2  SING N N 53 
9VY C7  H1  SING N N 54 
9VY C7  H3  SING N N 55 
9VY C8  H5  SING N N 56 
9VY C8  H6  SING N N 57 
9VY C8  H4  SING N N 58 
9VY C15 H8  SING N N 59 
9VY C17 H9  SING N N 60 
9VY C20 H12 SING N N 61 
9VY C20 H13 SING N N 62 
9VY C22 H14 SING N N 63 
9VY C26 H17 SING N N 64 
9VY C28 H18 SING N N 65 
9VY C31 H22 SING N N 66 
9VY C31 H21 SING N N 67 
9VY C31 H23 SING N N 68 
9VY C9  H7  SING N N 69 
9VY C29 H19 SING N N 70 
9VY C25 H16 SING N N 71 
9VY C23 H15 SING N N 72 
9VY C19 H11 SING N N 73 
9VY C18 H10 SING N N 74 
# 
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 
9VY SMILES           ACDLabs              12.01 "n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(NC)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O"                                                                                                                     
9VY InChI            InChI                1.03  "InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)" 
9VY InChIKey         InChI                1.03  GOHCXBUFLQKEIO-UHFFFAOYSA-N                                                                                                                                                                           
9VY SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7"                                                                                                                   
9VY SMILES           CACTVS               3.385 "CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7"                                                                                                                   
9VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S(=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7F"                                                                                                                    
9VY SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S(=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7F"                                                                                                                    
# 
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 
9VY "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide" 
9VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
"5-(15-fluoranyl-8-oxa-3,10-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-~{N}-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9VY "Create component" 2017-06-15 RCSB 
9VY "Initial release"  2017-08-16 RCSB 
# 
