data_9GY # _chem_comp.id 9GY _chem_comp.name "3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-10 _chem_comp.pdbx_modified_date 2017-07-28 _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 417.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GY _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 5VOM _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 9GY CBD C1 C 0 1 N N N 1.753 20.496 -6.092 8.633 -0.065 -0.217 CBD 9GY 1 9GY NBC N1 N 0 1 N N N 3.217 20.700 -5.949 7.334 -0.726 -0.067 NBC 9GY 2 9GY CBA C2 C 0 1 N N N 3.990 19.629 -5.743 6.200 -0.000 -0.102 CBA 9GY 3 9GY OBB O1 O 0 1 N N N 3.533 18.489 -5.692 6.253 1.204 -0.260 OBB 9GY 4 9GY CAC C3 C 0 1 Y N N 5.365 19.880 -5.541 4.889 -0.668 0.050 CAC 9GY 5 9GY CAD C4 C 0 1 Y N N 6.376 19.207 -6.256 3.714 0.081 0.008 CAD 9GY 6 9GY CAB C5 C 0 1 Y N N 5.730 20.801 -4.551 4.825 -2.051 0.231 CAB 9GY 7 9GY CAA C6 C 0 1 Y N N 7.077 21.071 -4.275 3.602 -2.675 0.373 CAA 9GY 8 9GY CAF C7 C 0 1 Y N N 8.072 20.413 -5.023 2.435 -1.937 0.337 CAF 9GY 9 9GY CAE C8 C 0 1 Y N N 7.740 19.458 -6.000 2.486 -0.555 0.152 CAE 9GY 10 9GY CAG C9 C 0 1 Y N N 8.759 18.828 -6.756 1.230 0.235 0.108 CAG 9GY 11 9GY CAH C10 C 0 1 Y N N 10.085 18.684 -6.300 -0.003 -0.415 0.127 CAH 9GY 12 9GY CAI C11 C 0 1 Y N N 11.060 18.031 -7.077 -1.171 0.326 0.086 CAI 9GY 13 9GY CAL C12 C 0 1 Y N N 8.486 18.361 -8.049 1.284 1.626 0.052 CAL 9GY 14 9GY CAK C13 C 0 1 Y N N 9.457 17.763 -8.861 0.117 2.363 0.017 CAK 9GY 15 9GY CAJ C14 C 0 1 Y N N 10.763 17.590 -8.368 -1.111 1.720 0.027 CAJ 9GY 16 9GY NAP N2 N 0 1 N N N 11.782 17.026 -9.076 -2.298 2.467 -0.003 NAP 9GY 17 9GY CAQ C15 C 0 1 N N N 11.698 15.902 -9.833 -2.287 3.783 0.288 CAQ 9GY 18 9GY OAR O2 O 0 1 N N N 12.667 15.462 -10.446 -1.243 4.336 0.560 OAR 9GY 19 9GY CAS C16 C 0 1 N N N 10.339 15.153 -9.936 -3.574 4.568 0.276 CAS 9GY 20 9GY CAO C17 C 0 1 N N S 13.144 17.696 -9.001 -3.553 1.789 -0.359 CAO 9GY 21 9GY CBE C18 C 0 1 N N N 13.407 18.558 -10.249 -3.583 1.516 -1.864 CBE 9GY 22 9GY CAN C19 C 0 1 N N N 13.288 18.522 -7.695 -3.616 0.461 0.409 CAN 9GY 23 9GY NAM N3 N 0 1 N N N 12.368 17.914 -6.683 -2.416 -0.319 0.104 NAM 9GY 24 9GY CAT C20 C 0 1 N N N 12.902 17.508 -5.496 -2.511 -1.634 -0.174 CAT 9GY 25 9GY OAU O3 O 0 1 N N N 14.125 17.619 -5.340 -1.534 -2.246 -0.564 OAU 9GY 26 9GY CAV C21 C 0 1 Y N N 12.237 16.865 -4.525 -3.792 -2.327 -0.007 CAV 9GY 27 9GY OAW O4 O 0 1 Y N N 10.960 16.370 -4.588 -4.912 -1.804 0.533 OAW 9GY 28 9GY CAX C22 C 0 1 Y N N 10.745 15.746 -3.345 -5.884 -2.726 0.521 CAX 9GY 29 9GY CAY C23 C 0 1 Y N N 11.863 15.875 -2.623 -5.400 -3.861 -0.030 CAY 9GY 30 9GY CAZ C24 C 0 1 Y N N 12.763 16.553 -3.335 -4.062 -3.614 -0.377 CAZ 9GY 31 9GY H1 H1 H 0 1 N N N 1.261 21.466 -6.255 8.763 0.666 0.581 H1 9GY 32 9GY H2 H2 H 0 1 N N N 1.557 19.837 -6.951 9.428 -0.808 -0.162 H2 9GY 33 9GY H3 H3 H 0 1 N N N 1.356 20.033 -5.176 8.673 0.440 -1.183 H3 9GY 34 9GY H4 H4 H 0 1 N N N 3.615 21.616 -6.005 7.292 -1.687 0.059 H4 9GY 35 9GY H5 H5 H 0 1 N N N 6.102 18.487 -7.013 3.757 1.150 -0.136 H5 9GY 36 9GY H6 H6 H 0 1 N N N 4.960 21.312 -3.991 5.734 -2.634 0.260 H6 9GY 37 9GY H7 H7 H 0 1 N N N 7.348 21.773 -3.500 3.557 -3.745 0.512 H7 9GY 38 9GY H8 H8 H 0 1 N N N 9.111 20.647 -4.843 1.482 -2.431 0.448 H8 9GY 39 9GY H9 H9 H 0 1 N N N 10.358 19.083 -5.334 -0.047 -1.493 0.173 H9 9GY 40 9GY H10 H10 H 0 1 N N N 7.483 18.467 -8.436 2.240 2.128 0.037 H10 9GY 41 9GY H11 H11 H 0 1 N N N 9.205 17.437 -9.859 0.162 3.441 -0.030 H11 9GY 42 9GY H12 H12 H 0 1 N N N 10.452 14.276 -10.590 -4.411 3.891 0.102 H12 9GY 43 9GY H13 H13 H 0 1 N N N 10.024 14.826 -8.934 -3.704 5.067 1.236 H13 9GY 44 9GY H14 H14 H 0 1 N N N 9.579 15.828 -10.357 -3.538 5.312 -0.519 H14 9GY 45 9GY H15 H15 H 0 1 N N N 13.908 16.905 -8.977 -4.401 2.416 -0.082 H15 9GY 46 9GY H16 H16 H 0 1 N N N 14.397 19.030 -10.167 -2.740 0.881 -2.135 H16 9GY 47 9GY H17 H17 H 0 1 N N N 13.376 17.923 -11.146 -4.515 1.014 -2.124 H17 9GY 48 9GY H18 H18 H 0 1 N N N 12.635 19.338 -10.325 -3.516 2.460 -2.406 H18 9GY 49 9GY H19 H19 H 0 1 N N N 14.326 18.479 -7.334 -3.642 0.658 1.481 H19 9GY 50 9GY H20 H20 H 0 1 N N N 13.007 19.569 -7.879 -4.508 -0.092 0.115 H20 9GY 51 9GY H21 H21 H 0 1 N N N 9.838 15.251 -3.030 -6.889 -2.586 0.890 H21 9GY 52 9GY H22 H22 H 0 1 N N N 12.013 15.492 -1.624 -5.941 -4.784 -0.180 H22 9GY 53 9GY H23 H23 H 0 1 N N N 13.758 16.810 -3.004 -3.378 -4.308 -0.843 H23 9GY 54 # 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 9GY OAR CAQ DOUB N N 1 9GY CBE CAO SING N N 2 9GY CAS CAQ SING N N 3 9GY CAQ NAP SING N N 4 9GY NAP CAO SING N N 5 9GY NAP CAJ SING N N 6 9GY CAO CAN SING N N 7 9GY CAK CAJ DOUB Y N 8 9GY CAK CAL SING Y N 9 9GY CAJ CAI SING Y N 10 9GY CAL CAG DOUB Y N 11 9GY CAN NAM SING N N 12 9GY CAI NAM SING N N 13 9GY CAI CAH DOUB Y N 14 9GY CAG CAH SING Y N 15 9GY CAG CAE SING N N 16 9GY NAM CAT SING N N 17 9GY CAD CAE DOUB Y N 18 9GY CAD CAC SING Y N 19 9GY CBD NBC SING N N 20 9GY CAE CAF SING Y N 21 9GY NBC CBA SING N N 22 9GY CBA OBB DOUB N N 23 9GY CBA CAC SING N N 24 9GY CAC CAB DOUB Y N 25 9GY CAT OAU DOUB N N 26 9GY CAT CAV SING N N 27 9GY CAF CAA DOUB Y N 28 9GY OAW CAV SING Y N 29 9GY OAW CAX SING Y N 30 9GY CAB CAA SING Y N 31 9GY CAV CAZ DOUB Y N 32 9GY CAX CAY DOUB Y N 33 9GY CAZ CAY SING Y N 34 9GY CBD H1 SING N N 35 9GY CBD H2 SING N N 36 9GY CBD H3 SING N N 37 9GY NBC H4 SING N N 38 9GY CAD H5 SING N N 39 9GY CAB H6 SING N N 40 9GY CAA H7 SING N N 41 9GY CAF H8 SING N N 42 9GY CAH H9 SING N N 43 9GY CAL H10 SING N N 44 9GY CAK H11 SING N N 45 9GY CAS H12 SING N N 46 9GY CAS H13 SING N N 47 9GY CAS H14 SING N N 48 9GY CAO H15 SING N N 49 9GY CBE H16 SING N N 50 9GY CBE H17 SING N N 51 9GY CBE H18 SING N N 52 9GY CAN H19 SING N N 53 9GY CAN H20 SING N N 54 9GY CAX H21 SING N N 55 9GY CAY H22 SING N N 56 9GY CAZ H23 SING N N 57 # 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 9GY SMILES ACDLabs 12.01 "CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4" 9GY InChI InChI 1.03 "InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1" 9GY InChIKey InChI 1.03 BNLUHUAAWOCZIZ-HNNXBMFYSA-N 9GY SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O" 9GY SMILES CACTVS 3.385 "CNC(=O)c1cccc(c1)c2ccc3N([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O" 9GY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4" 9GY SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4" # 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 9GY "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide" 9GY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2~{S})-1-ethanoyl-4-(furan-2-ylcarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-~{N}-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9GY "Create component" 2017-05-10 RCSB 9GY "Initial release" 2017-08-02 RCSB #