data_62G # _chem_comp.id 62G _chem_comp.name CPI-0610 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-15 _chem_comp.pdbx_modified_date 2021-03-13 _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 365.813 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62G _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 5HLS _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 62G N3 N1 N 0 1 Y N N 13.579 -4.702 0.217 -3.732 -1.121 2.310 N3 62G 1 62G C5 C1 C 0 1 Y N N 12.665 -6.469 -0.765 -2.492 0.235 1.281 C5 62G 2 62G C6 C2 C 0 1 Y N N 11.648 -5.870 -0.059 -2.452 -0.924 0.571 C6 62G 3 62G C7 C3 C 0 1 Y N N 10.280 -6.366 -0.193 -1.715 -1.140 -0.687 C7 62G 4 62G C8 C4 C 0 1 Y N N 9.429 -6.410 0.909 -2.270 -1.956 -1.672 C8 62G 5 62G C10 C5 C 0 1 Y N N 7.735 -7.470 -0.416 -0.428 -1.477 -3.125 C10 62G 6 62G C13 C6 C 0 1 N N N 10.643 -6.857 -2.635 0.211 0.269 0.115 C13 62G 7 62G C15 C7 C 0 1 N N S 12.642 -7.632 -1.651 -1.712 1.478 0.942 C15 62G 8 62G C17 C8 C 0 1 N N N 14.039 -8.052 -2.074 -2.130 1.991 -0.437 C17 62G 9 62G C21 C9 C 0 1 Y N N 9.890 -6.417 -3.822 1.672 0.054 0.224 C21 62G 10 62G C22 C10 C 0 1 Y N N 8.764 -5.653 -3.620 2.490 1.055 0.748 C22 62G 11 62G C24 C11 C 0 1 Y N N 8.465 -5.535 -5.982 4.405 -0.349 0.429 C24 62G 12 62G C26 C12 C 0 1 Y N N 9.605 -6.301 -6.188 3.596 -1.351 -0.081 C26 62G 13 62G C9 C13 C 0 1 Y N N 8.170 -6.961 0.793 -1.629 -2.124 -2.881 C9 62G 14 62G C11 C14 C 0 1 Y N N 8.568 -7.423 -1.525 0.148 -0.689 -2.155 C11 62G 15 62G C27 C15 C 0 1 Y N N 10.322 -6.754 -5.089 2.235 -1.153 -0.190 C27 62G 16 62G C23 C16 C 0 1 Y N N 8.044 -5.218 -4.712 3.851 0.850 0.847 C23 62G 17 62G C12 C17 C 0 1 Y N N 9.844 -6.914 -1.391 -0.472 -0.526 -0.909 C12 62G 18 62G C2 C18 C 0 1 Y N N 12.281 -4.762 0.562 -3.282 -1.809 1.298 C2 62G 19 62G C18 C19 C 0 1 N N N 13.890 -9.047 -3.185 -1.438 3.300 -0.718 C18 62G 20 62G C1 C20 C 0 1 N N N 11.717 -3.700 1.418 -3.583 -3.249 0.970 C1 62G 21 62G N14 N2 N 0 1 N N N 11.891 -7.165 -2.810 -0.288 1.129 0.933 N14 62G 22 62G N19 N3 N 0 1 N N N 14.983 -9.100 -3.992 -1.656 3.941 -1.883 N19 62G 23 62G O20 O1 O 0 1 N N N 12.914 -9.763 -3.336 -0.684 3.776 0.105 O20 62G 24 62G O4 O2 O 0 1 Y N N 13.829 -5.809 -0.584 -3.312 0.017 2.310 O4 62G 25 62G CL25 CL1 CL 0 0 N N N 7.523 -4.952 -7.308 6.117 -0.601 0.557 CL25 62G 26 62G H1 H1 H 0 1 N N N 9.756 -6.011 1.858 -3.207 -2.459 -1.487 H1 62G 27 62G H2 H2 H 0 1 N N N 6.749 -7.903 -0.498 0.059 -1.592 -4.082 H2 62G 28 62G H3 H3 H 0 1 N N N 12.128 -8.477 -1.169 -1.898 2.246 1.693 H3 62G 29 62G H4 H4 H 0 1 N N N 14.567 -8.512 -1.225 -1.849 1.261 -1.197 H4 62G 30 62G H5 H5 H 0 1 N N N 14.604 -7.177 -2.426 -3.210 2.139 -0.458 H5 62G 31 62G H6 H6 H 0 1 N N N 8.448 -5.397 -2.619 2.059 1.990 1.074 H6 62G 32 62G H7 H7 H 0 1 N N N 9.929 -6.541 -7.190 4.033 -2.283 -0.406 H7 62G 33 62G H8 H8 H 0 1 N N N 7.519 -6.995 1.654 -2.063 -2.759 -3.638 H8 62G 34 62G H9 H9 H 0 1 N N N 8.221 -7.781 -2.483 1.086 -0.193 -2.355 H9 62G 35 62G H10 H10 H 0 1 N N N 11.205 -7.361 -5.223 1.606 -1.932 -0.596 H10 62G 36 62G H11 H11 H 0 1 N N N 7.150 -4.629 -4.570 4.486 1.628 1.243 H11 62G 37 62G H12 H12 H 0 1 N N N 12.502 -2.968 1.661 -4.464 -3.299 0.330 H12 62G 38 62G H13 H13 H 0 1 N N N 10.898 -3.196 0.884 -2.731 -3.690 0.452 H13 62G 39 62G H14 H14 H 0 1 N N N 11.331 -4.145 2.347 -3.772 -3.799 1.892 H14 62G 40 62G H15 H15 H 0 1 N N N 15.012 -9.749 -4.753 -2.258 3.561 -2.541 H15 62G 41 62G H16 H16 H 0 1 N N N 15.758 -8.490 -3.825 -1.210 4.784 -2.063 H16 62G 42 # # 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 62G CL25 C24 SING N N 1 62G C26 C24 DOUB Y N 2 62G C26 C27 SING Y N 3 62G C24 C23 SING Y N 4 62G C27 C21 DOUB Y N 5 62G C23 C22 DOUB Y N 6 62G N19 C18 SING N N 7 62G C21 C22 SING Y N 8 62G C21 C13 SING N N 9 62G O20 C18 DOUB N N 10 62G C18 C17 SING N N 11 62G N14 C13 DOUB N N 12 62G N14 C15 SING N N 13 62G C13 C12 SING N N 14 62G C17 C15 SING N N 15 62G C15 C5 SING N N 16 62G C11 C12 DOUB Y N 17 62G C11 C10 SING Y N 18 62G C12 C7 SING Y N 19 62G C5 O4 SING Y N 20 62G C5 C6 DOUB Y N 21 62G O4 N3 SING Y N 22 62G C10 C9 DOUB Y N 23 62G C7 C6 SING N N 24 62G C7 C8 DOUB Y N 25 62G C6 C2 SING Y N 26 62G N3 C2 DOUB Y N 27 62G C2 C1 SING N N 28 62G C9 C8 SING Y N 29 62G C8 H1 SING N N 30 62G C10 H2 SING N N 31 62G C15 H3 SING N N 32 62G C17 H4 SING N N 33 62G C17 H5 SING N N 34 62G C22 H6 SING N N 35 62G C26 H7 SING N N 36 62G C9 H8 SING N N 37 62G C11 H9 SING N N 38 62G C27 H10 SING N N 39 62G C23 H11 SING N N 40 62G C1 H12 SING N N 41 62G C1 H13 SING N N 42 62G C1 H14 SING N N 43 62G N19 H15 SING N N 44 62G N19 H16 SING N N 45 # # 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 62G SMILES ACDLabs 12.01 "n1c(c2c(o1)C(CC(N)=O)N=C(c3c2cccc3)c4ccc(cc4)Cl)C" 62G InChI InChI 1.03 "InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1" 62G InChIKey InChI 1.03 GCWIQUVXWZWCLE-INIZCTEOSA-N 62G SMILES_CANONICAL CACTVS 3.385 "Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12" 62G SMILES CACTVS 3.385 "Cc1noc2[CH](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12" 62G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c-2c(on1)[C@@H](N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N" 62G SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c-2c(on1)C(N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N" # # 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 62G "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide" 62G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(4~{S})-6-(4-chlorophenyl)-1-methyl-4~{H}-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62G "Create component" 2016-01-15 RCSB 62G "Initial release" 2016-02-10 RCSB 62G "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 62G _pdbx_chem_comp_synonyms.name "2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##