data_KMB # _chem_comp.id KMB _chem_comp.name 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 312.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q66 _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 KMB C4 C4 C 0 1 N N N 19.376 17.907 17.535 3.466 -0.369 2.970 C4 KMB 1 KMB N4 N4 N 0 1 N N N 19.118 19.432 17.230 3.995 0.927 3.415 N4 KMB 2 KMB C6 C6 C 0 1 Y N N 18.408 17.595 18.657 2.082 -0.180 2.406 C6 KMB 3 KMB C1 C1 C 0 1 Y N N 17.080 17.192 18.338 1.922 0.089 1.053 C1 KMB 4 KMB C2 C2 C 0 1 Y N N 16.150 16.892 19.366 0.680 0.266 0.513 C2 KMB 5 KMB C3 C3 C 0 1 Y N N 16.545 16.996 20.731 -0.449 0.174 1.332 C3 KMB 6 KMB N3 N3 N 0 1 Y N N 15.677 16.711 21.756 -1.699 0.342 0.839 N3 KMB 7 KMB C8 C8 C 0 1 Y N N 15.997 16.794 23.008 -2.755 0.256 1.608 C8 KMB 8 KMB N2 N2 N 0 1 N N N 15.147 16.511 23.954 -3.992 0.437 1.043 N2 KMB 9 KMB N1 N1 N 0 1 Y N N 17.212 17.170 23.401 -2.683 -0.005 2.946 N1 KMB 10 KMB C7 C7 C 0 1 Y N N 18.185 17.485 22.545 -1.485 -0.191 3.547 C7 KMB 11 KMB O1 O1 O 0 1 N N N 19.287 17.826 22.924 -1.407 -0.426 4.739 O1 KMB 12 KMB C41 C41 C 0 1 Y N N 17.885 17.406 21.050 -0.283 -0.100 2.708 C41 KMB 13 KMB C5 C5 C 0 1 Y N N 18.825 17.710 20.016 0.996 -0.281 3.232 C5 KMB 14 KMB C9 C9 C 0 1 N N N 14.734 16.473 18.993 0.528 0.557 -0.957 C9 KMB 15 KMB S1 S1 S 0 1 N N N 14.679 14.670 18.770 0.369 -1.001 -1.869 S1 KMB 16 KMB C10 C10 C 0 1 Y N N 13.011 14.529 18.154 0.210 -0.381 -3.511 C10 KMB 17 KMB C11 C11 C 0 1 Y N N 11.899 15.153 18.827 0.229 0.989 -3.742 C11 KMB 18 KMB C12 C12 C 0 1 Y N N 10.586 15.012 18.289 0.111 1.471 -5.030 C12 KMB 19 KMB C13 C13 C 0 1 Y N N 10.378 14.257 17.094 -0.038 0.593 -6.088 C13 KMB 20 KMB C14 C14 C 0 1 Y N N 11.485 13.644 16.441 -0.064 -0.770 -5.861 C14 KMB 21 KMB C15 C15 C 0 1 Y N N 12.783 13.783 16.970 0.059 -1.260 -4.576 C15 KMB 22 KMB H41 1H4 H 0 1 N N N 20.439 17.657 17.761 4.119 -0.783 2.202 H41 KMB 23 KMB H42 2H4 H 0 1 N N N 19.283 17.238 16.648 3.423 -1.053 3.818 H42 KMB 24 KMB HN41 1HN4 H 0 0 N N N 19.203 20.044 18.042 4.918 0.753 3.783 HN41 KMB 25 KMB HN42 2HN4 H 0 0 N N N 19.770 19.642 16.474 4.115 1.491 2.587 HN42 KMB 26 KMB H1 H1 H 0 1 N N N 16.768 17.111 17.283 2.793 0.160 0.419 H1 KMB 27 KMB HN21 1HN2 H 0 0 N N N 14.793 15.570 23.784 -4.069 0.625 0.094 HN21 KMB 28 KMB HN22 2HN2 H 0 0 N N N 15.399 16.576 24.940 -4.789 0.379 1.592 HN22 KMB 29 KMB HN1 HN1 H 0 1 N N N 17.406 17.219 24.401 -3.498 -0.059 3.469 HN1 KMB 30 KMB H5 H5 H 0 1 N N N 19.852 18.027 20.262 1.129 -0.495 4.282 H5 KMB 31 KMB H91 1H9 H 0 1 N N N 14.353 17.021 18.100 -0.363 1.164 -1.116 H91 KMB 32 KMB H92 2H9 H 0 1 N N N 13.979 16.830 19.732 1.404 1.099 -1.312 H92 KMB 33 KMB H11 H11 H 0 1 N N N 12.052 15.736 19.751 0.347 1.675 -2.916 H11 KMB 34 KMB H12 H12 H 0 1 N N N 9.731 15.487 18.798 0.131 2.536 -5.212 H12 KMB 35 KMB H13 H13 H 0 1 N N N 9.363 14.147 16.676 -0.135 0.974 -7.095 H13 KMB 36 KMB H14 H14 H 0 1 N N N 11.336 13.057 15.519 -0.182 -1.453 -6.690 H14 KMB 37 KMB H15 H15 H 0 1 N N N 13.630 13.303 16.452 0.039 -2.325 -4.400 H15 KMB 38 # 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 KMB C4 N4 SING N N 1 KMB C4 C6 SING N N 2 KMB C4 H41 SING N N 3 KMB C4 H42 SING N N 4 KMB N4 HN41 SING N N 5 KMB N4 HN42 SING N N 6 KMB C6 C1 DOUB Y N 7 KMB C6 C5 SING Y N 8 KMB C1 C2 SING Y N 9 KMB C1 H1 SING N N 10 KMB C2 C3 DOUB Y N 11 KMB C2 C9 SING N N 12 KMB C3 N3 SING Y N 13 KMB C3 C41 SING Y N 14 KMB N3 C8 DOUB Y N 15 KMB C8 N2 SING N N 16 KMB C8 N1 SING Y N 17 KMB N2 HN21 SING N N 18 KMB N2 HN22 SING N N 19 KMB N1 C7 SING Y N 20 KMB N1 HN1 SING N N 21 KMB C7 O1 DOUB N N 22 KMB C7 C41 SING Y N 23 KMB C41 C5 DOUB Y N 24 KMB C5 H5 SING N N 25 KMB C9 S1 SING N N 26 KMB C9 H91 SING N N 27 KMB C9 H92 SING N N 28 KMB S1 C10 SING N N 29 KMB C10 C11 DOUB Y N 30 KMB C10 C15 SING Y N 31 KMB C11 C12 SING Y N 32 KMB C11 H11 SING N N 33 KMB C12 C13 DOUB Y N 34 KMB C12 H12 SING N N 35 KMB C13 C14 SING Y N 36 KMB C13 H13 SING N N 37 KMB C14 C15 DOUB Y N 38 KMB C14 H14 SING N N 39 KMB C15 H15 SING N N 40 # 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 KMB SMILES ACDLabs 10.04 "O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3" KMB SMILES_CANONICAL CACTVS 3.341 "NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1" KMB SMILES CACTVS 3.341 "NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1" KMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN" KMB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN" KMB InChI InChI 1.03 "InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)" KMB InChIKey InChI 1.03 CBFXRTSHUMEYKQ-UHFFFAOYSA-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 KMB "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]quinazolin-4(3H)-one" KMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-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 KMB "Create component" 2003-08-15 RCSB KMB "Modify descriptor" 2011-06-04 RCSB #