data_3JC # _chem_comp.id 3JC _chem_comp.name "(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-26 _chem_comp.pdbx_modified_date 2014-11-21 _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 253.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JC _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 4W7T _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 3JC C1 C1 C 0 1 Y N N -3.003 -9.814 -26.339 3.029 -0.743 0.016 C1 3JC 1 3JC C2 C2 C 0 1 Y N N -1.722 -9.766 -25.843 1.642 -0.556 0.057 C2 3JC 2 3JC C3 C3 C 0 1 Y N N -1.477 -10.346 -24.622 1.131 0.747 0.047 C3 3JC 3 3JC O1 O1 O 0 1 N N N -0.843 -8.711 -27.723 1.133 -2.836 -0.093 O1 3JC 4 3JC C11 C4 C 0 1 Y N N 4.245 -10.918 -23.377 -4.463 0.533 1.250 C11 3JC 5 3JC C12 C5 C 0 1 Y N N 4.804 -9.669 -23.245 -5.315 0.529 0.161 C12 3JC 6 3JC C13 C6 C 0 1 Y N N 4.111 -8.567 -23.687 -4.817 0.291 -1.106 C13 3JC 7 3JC C14 C7 C 0 1 Y N N 2.868 -8.718 -24.258 -3.466 0.057 -1.285 C14 3JC 8 3JC C15 C8 C 0 1 N N N -3.373 -9.214 -27.652 3.619 -2.130 0.022 C15 3JC 9 3JC N1 N1 N 0 1 Y N N -3.989 -10.407 -25.666 3.809 0.322 -0.033 N1 3JC 10 3JC N2 N2 N 0 1 Y N N -2.451 -10.937 -23.930 1.982 1.758 -0.005 N2 3JC 11 3JC N3 N3 N 0 1 N N N -4.693 -11.559 -23.775 4.141 2.626 -0.097 N3 3JC 12 3JC C4 C9 C 0 1 Y N N -3.667 -10.941 -24.485 3.291 1.543 -0.044 C4 3JC 13 3JC C5 C10 C 0 1 N N N -0.646 -9.109 -26.586 0.732 -1.709 0.105 C5 3JC 14 3JC C6 C11 C 0 1 N N N 0.655 -8.929 -25.867 -0.728 -1.436 0.410 C6 3JC 15 3JC C7 C12 C 0 1 N N S 0.957 -10.143 -25.029 -1.142 -0.195 -0.391 C7 3JC 16 3JC C8 C13 C 0 1 Y N N 2.305 -9.967 -24.394 -2.614 0.061 -0.196 C8 3JC 17 3JC C9 C14 C 0 1 N N N -0.122 -10.342 -23.992 -0.347 1.014 0.097 C9 3JC 18 3JC C10 C15 C 0 1 Y N N 3.004 -11.064 -23.949 -3.112 0.304 1.070 C10 3JC 19 3JC H1 H1 H 0 1 N N N 4.783 -11.788 -23.030 -4.853 0.719 2.240 H1 3JC 20 3JC H2 H2 H 0 1 N N N 5.780 -9.554 -22.797 -6.370 0.712 0.301 H2 3JC 21 3JC H3 H3 H 0 1 N N N 4.542 -7.582 -23.586 -5.482 0.287 -1.957 H3 3JC 22 3JC H4 H4 H 0 1 N N N 2.329 -7.848 -24.603 -3.076 -0.130 -2.274 H4 3JC 23 3JC H5 H5 H 0 1 N N N -4.445 -9.375 -27.840 3.729 -2.482 -1.004 H5 3JC 24 3JC H6 H6 H 0 1 N N N -3.162 -8.135 -27.634 4.596 -2.107 0.504 H6 3JC 25 3JC H7 H7 H 0 1 N N N -2.785 -9.689 -28.451 2.960 -2.803 0.569 H7 3JC 26 3JC H8 H8 H 0 1 N N N -5.544 -11.496 -24.296 5.101 2.489 -0.126 H8 3JC 27 3JC H9 H9 H 0 1 N N N -4.463 -12.521 -23.627 3.780 3.527 -0.106 H9 3JC 28 3JC H10 H10 H 0 1 N N N 1.460 -8.786 -26.603 -1.335 -2.290 0.109 H10 3JC 29 3JC H11 H11 H 0 1 N N N 0.591 -8.045 -25.216 -0.854 -1.249 1.476 H11 3JC 30 3JC H12 H12 H 0 1 N N N 0.985 -11.027 -25.683 -0.938 -0.360 -1.449 H12 3JC 31 3JC H13 H13 H 0 1 N N N 0.041 -11.304 -23.483 -0.635 1.241 1.123 H13 3JC 32 3JC H14 H14 H 0 1 N N N -0.070 -9.525 -23.257 -0.576 1.872 -0.535 H14 3JC 33 3JC H15 H15 H 0 1 N N N 2.574 -12.050 -24.050 -2.445 0.312 1.920 H15 3JC 34 # 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 3JC O1 C5 DOUB N N 1 3JC C15 C1 SING N N 2 3JC C5 C6 SING N N 3 3JC C5 C2 SING N N 4 3JC C1 C2 DOUB Y N 5 3JC C1 N1 SING Y N 6 3JC C6 C7 SING N N 7 3JC C2 C3 SING Y N 8 3JC N1 C4 DOUB Y N 9 3JC C7 C8 SING N N 10 3JC C7 C9 SING N N 11 3JC C3 C9 SING N N 12 3JC C3 N2 DOUB Y N 13 3JC C4 N2 SING Y N 14 3JC C4 N3 SING N N 15 3JC C8 C14 DOUB Y N 16 3JC C8 C10 SING Y N 17 3JC C14 C13 SING Y N 18 3JC C10 C11 DOUB Y N 19 3JC C13 C12 DOUB Y N 20 3JC C11 C12 SING Y N 21 3JC C11 H1 SING N N 22 3JC C12 H2 SING N N 23 3JC C13 H3 SING N N 24 3JC C14 H4 SING N N 25 3JC C15 H5 SING N N 26 3JC C15 H6 SING N N 27 3JC C15 H7 SING N N 28 3JC N3 H8 SING N N 29 3JC N3 H9 SING N N 30 3JC C6 H10 SING N N 31 3JC C6 H11 SING N N 32 3JC C7 H12 SING N N 33 3JC C9 H13 SING N N 34 3JC C9 H14 SING N N 35 3JC C10 H15 SING N N 36 # 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 3JC SMILES ACDLabs 12.01 "O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C" 3JC InChI InChI 1.03 "InChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1" 3JC InChIKey InChI 1.03 PHMJMYBSWXYOLM-NSHDSACASA-N 3JC SMILES_CANONICAL CACTVS 3.385 "Cc1nc(N)nc2C[C@@H](CC(=O)c12)c3ccccc3" 3JC SMILES CACTVS 3.385 "Cc1nc(N)nc2C[CH](CC(=O)c12)c3ccccc3" 3JC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2c(nc(n1)N)C[C@@H](CC2=O)c3ccccc3" 3JC SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2c(nc(n1)N)CC(CC2=O)c3ccccc3" # 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 3JC "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one" 3JC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(7S)-2-azanyl-4-methyl-7-phenyl-7,8-dihydro-6H-quinazolin-5-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 3JC "Create component" 2014-08-26 RCSB 3JC "Modify descriptor" 2014-09-05 RCSB 3JC "Initial release" 2014-11-26 RCSB #