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 #