data_P5V # _chem_comp.id P5V _chem_comp.name "(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _chem_comp.pdbx_modified_date 2019-08-23 _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 384.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5V _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 6PYU _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 P5V C2 C1 C 0 1 N N N 42.557 12.497 36.237 -3.609 -1.719 0.041 C2 P5V 1 P5V C4 C2 C 0 1 Y N N 40.414 12.087 35.671 -1.477 -2.009 0.783 C4 P5V 2 P5V C5 C3 C 0 1 Y N N 39.167 11.502 35.519 -0.345 -2.451 1.468 C5 P5V 3 P5V C6 C4 C 0 1 Y N N 38.133 12.246 34.993 0.891 -1.916 1.187 C6 P5V 4 P5V C7 C5 C 0 1 Y N N 38.319 13.594 34.604 1.022 -0.926 0.213 C7 P5V 5 P5V C8 C6 C 0 1 Y N N 39.587 14.176 34.788 -0.108 -0.482 -0.475 C8 P5V 6 P5V C11 C7 C 0 1 N N N 42.072 14.979 36.552 -2.779 -1.095 -2.239 C11 P5V 7 P5V C12 C8 C 0 1 N N N 42.351 16.189 35.630 -3.758 -0.017 -2.777 C12 P5V 8 P5V C15 C9 C 0 1 N N N 43.307 13.193 33.503 -3.234 1.250 0.634 C15 P5V 9 P5V C17 C10 C 0 1 N N N 44.160 13.646 32.360 -3.671 2.692 0.675 C17 P5V 10 P5V C18 C11 C 0 1 N N N 44.511 12.606 31.300 -3.765 3.362 2.047 C18 P5V 11 P5V C19 C12 C 0 1 N N N 43.505 13.722 30.986 -2.631 3.734 1.089 C19 P5V 12 P5V C21 C13 C 0 1 Y N N 36.117 13.737 33.447 3.466 -0.792 0.601 C21 P5V 13 P5V C24 C14 C 0 1 Y N N 33.018 14.564 31.907 6.984 -0.109 0.682 C24 P5V 14 P5V C27 C15 C 0 1 Y N N 35.066 15.895 33.033 4.832 0.776 -0.670 C27 P5V 15 P5V O1 O1 O 0 1 N N N 43.674 12.305 36.628 -4.809 -1.845 -0.080 O1 P5V 16 P5V N3 N1 N 0 1 N N N 41.581 11.570 36.193 -2.814 -2.394 0.892 N3 P5V 17 P5V C9 C16 C 0 1 Y N N 40.607 13.426 35.300 -1.339 -1.024 -0.192 C9 P5V 18 P5V C10 C17 C 0 1 N N S 42.038 13.767 35.611 -2.721 -0.781 -0.735 C10 P5V 19 P5V C13 C18 C 0 1 N N N 43.113 15.543 34.440 -3.417 1.195 -1.874 C13 P5V 20 P5V N14 N2 N 0 1 N N N 42.874 14.078 34.451 -3.132 0.611 -0.548 N14 P5V 21 P5V O16 O2 O 0 1 N N N 43.058 12.001 33.564 -2.973 0.666 1.664 O16 P5V 22 P5V C20 C19 C 0 1 Y N N 37.191 14.377 34.035 2.353 -0.345 -0.086 C20 P5V 23 P5V C22 C20 C 0 1 Y N N 35.054 14.480 32.951 4.724 -0.236 0.318 C22 P5V 24 P5V N23 N3 N 0 1 Y N N 34.026 13.850 32.378 5.820 -0.647 0.966 N23 P5V 25 P5V C25 C21 C 0 1 Y N N 33.012 15.962 32.005 7.091 0.887 -0.290 C25 P5V 26 P5V N26 N4 N 0 1 Y N N 34.035 16.611 32.546 6.030 1.303 -0.944 N26 P5V 27 P5V C28 C22 C 0 1 Y N N 36.150 16.514 33.633 3.681 1.201 -1.359 C28 P5V 28 P5V C29 C23 C 0 1 Y N N 37.176 15.779 34.100 2.473 0.654 -1.066 C29 P5V 29 P5V H1 H1 H 0 1 N N N 39.007 10.474 35.810 -0.440 -3.217 2.223 H1 P5V 30 P5V H2 H2 H 0 1 N N N 37.161 11.791 34.875 1.762 -2.263 1.722 H2 P5V 31 P5V H3 H3 H 0 1 N N N 39.753 15.210 34.526 -0.015 0.284 -1.230 H3 P5V 32 P5V H4 H4 H 0 1 N N N 41.106 15.098 37.065 -3.174 -2.096 -2.409 H4 P5V 33 P5V H5 H5 H 0 1 N N N 42.873 14.868 37.298 -1.794 -0.988 -2.694 H5 P5V 34 P5V H6 H6 H 0 1 N N N 42.973 16.940 36.139 -3.555 0.207 -3.824 H6 P5V 35 P5V H7 H7 H 0 1 N N N 41.414 16.656 35.294 -4.794 -0.328 -2.640 H7 P5V 36 P5V H8 H8 H 0 1 N N N 44.929 14.401 32.579 -4.404 2.983 -0.078 H8 P5V 37 P5V H9 H9 H 0 1 N N N 44.165 11.568 31.411 -4.559 4.095 2.196 H9 P5V 38 P5V H10 H10 H 0 1 N N N 45.505 12.613 30.830 -3.510 2.761 2.920 H10 P5V 39 P5V H11 H11 H 0 1 N N N 43.778 14.529 30.290 -1.630 3.378 1.331 H11 P5V 40 P5V H12 H12 H 0 1 N N N 42.437 13.484 30.871 -2.679 4.711 0.608 H12 P5V 41 P5V H13 H13 H 0 1 N N N 36.104 12.660 33.373 3.368 -1.560 1.354 H13 P5V 42 P5V H14 H14 H 0 1 N N N 32.185 14.061 31.439 7.868 -0.441 1.206 H14 P5V 43 P5V H15 H15 H 0 1 N N N 41.689 10.625 36.501 -3.133 -3.069 1.510 H15 P5V 44 P5V H16 H16 H 0 1 N N N 44.190 15.742 34.540 -2.539 1.717 -2.255 H16 P5V 45 P5V H17 H17 H 0 1 N N N 42.748 15.969 33.494 -4.267 1.875 -1.814 H17 P5V 46 P5V H18 H18 H 0 1 N N N 32.163 16.518 31.635 8.056 1.318 -0.510 H18 P5V 47 P5V H19 H19 H 0 1 N N N 36.172 17.590 33.726 3.756 1.971 -2.112 H19 P5V 48 P5V H20 H20 H 0 1 N N N 38.020 16.287 34.542 1.594 0.992 -1.594 H20 P5V 49 # # 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 P5V C19 C18 SING N N 1 P5V C19 C17 SING N N 2 P5V C18 C17 SING N N 3 P5V C24 C25 DOUB Y N 4 P5V C24 N23 SING Y N 5 P5V C25 N26 SING Y N 6 P5V C17 C15 SING N N 7 P5V N23 C22 DOUB Y N 8 P5V N26 C27 DOUB Y N 9 P5V C22 C27 SING Y N 10 P5V C22 C21 SING Y N 11 P5V C27 C28 SING Y N 12 P5V C21 C20 DOUB Y N 13 P5V C15 O16 DOUB N N 14 P5V C15 N14 SING N N 15 P5V C28 C29 DOUB Y N 16 P5V C20 C29 SING Y N 17 P5V C20 C7 SING N N 18 P5V C13 N14 SING N N 19 P5V C13 C12 SING N N 20 P5V N14 C10 SING N N 21 P5V C7 C8 DOUB Y N 22 P5V C7 C6 SING Y N 23 P5V C8 C9 SING Y N 24 P5V C6 C5 DOUB Y N 25 P5V C9 C10 SING N N 26 P5V C9 C4 DOUB Y N 27 P5V C5 C4 SING Y N 28 P5V C10 C2 SING N N 29 P5V C10 C11 SING N N 30 P5V C12 C11 SING N N 31 P5V C4 N3 SING N N 32 P5V N3 C2 SING N N 33 P5V C2 O1 DOUB N N 34 P5V C5 H1 SING N N 35 P5V C6 H2 SING N N 36 P5V C8 H3 SING N N 37 P5V C11 H4 SING N N 38 P5V C11 H5 SING N N 39 P5V C12 H6 SING N N 40 P5V C12 H7 SING N N 41 P5V C17 H8 SING N N 42 P5V C18 H9 SING N N 43 P5V C18 H10 SING N N 44 P5V C19 H11 SING N N 45 P5V C19 H12 SING N N 46 P5V C21 H13 SING N N 47 P5V C24 H14 SING N N 48 P5V N3 H15 SING N N 49 P5V C13 H16 SING N N 50 P5V C13 H17 SING N N 51 P5V C25 H18 SING N N 52 P5V C28 H19 SING N N 53 P5V C29 H20 SING N N 54 # # 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 P5V SMILES ACDLabs 12.01 "C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6" P5V InChI InChI 1.03 "InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1" P5V InChIKey InChI 1.03 PXPGVPPGCPSCSN-QHCPKHFHSA-N P5V SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5" P5V SMILES CACTVS 3.385 "O=C1Nc2ccc(cc2[C]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5" P5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3ccc4c(c3)[C@@]5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2" P5V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3ccc4c(c3)C5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2" # # 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 P5V "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one" P5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1'-cyclopropylcarbonyl-5-quinoxalin-6-yl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P5V "Create component" 2019-07-31 RCSB P5V "Initial release" 2019-08-28 RCSB ##