data_28S # _chem_comp.id 28S _chem_comp.name "6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SMER28 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 264.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28S _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 3SRB _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 28S C1 C1 C 0 1 Y N N 34.961 46.487 60.107 1.790 0.163 0.018 C1 28S 1 28S N1 N1 N 0 1 Y N N 37.060 48.321 56.193 -2.737 1.568 -0.062 N1 28S 2 28S BR1 BR1 BR 0 0 N N N 34.040 46.735 61.751 3.101 -1.200 -0.005 BR1 28S 3 28S C2 C2 C 0 1 Y N N 35.366 45.209 59.705 2.186 1.496 0.095 C2 28S 4 28S N2 N2 N 0 1 Y N N 37.134 46.015 56.593 -1.045 3.144 0.069 N2 28S 5 28S C3 C3 C 0 1 Y N N 36.086 45.047 58.512 1.266 2.502 0.114 C3 28S 6 28S N3 N3 N 0 1 N N N 35.942 49.795 57.643 -2.339 -0.749 -0.162 N3 28S 7 28S C4 C4 C 0 1 Y N N 36.408 46.163 57.732 -0.099 2.193 0.054 C4 28S 8 28S C5 C5 C 0 1 Y N N 36.004 47.440 58.130 -0.500 0.836 -0.025 C5 28S 9 28S C6 C6 C 0 1 Y N N 35.276 47.595 59.315 0.468 -0.172 -0.047 C6 28S 10 28S C7 C7 C 0 1 Y N N 36.331 48.536 57.318 -1.887 0.551 -0.084 C7 28S 11 28S C8 C8 C 0 1 Y N N 37.434 47.080 55.833 -2.315 2.821 0.012 C8 28S 12 28S C9 C9 C 0 1 N N N 36.079 50.898 56.697 -3.777 -1.021 -0.223 C9 28S 13 28S C10 C10 C 0 1 N N N 35.244 52.095 57.096 -4.004 -2.509 -0.303 C10 28S 14 28S C11 C11 C 0 1 N N N 34.696 52.866 56.177 -4.776 -3.102 0.573 C11 28S 15 28S H2 H2 H 0 1 N N N 35.125 44.349 60.312 3.238 1.736 0.142 H2 28S 16 28S H3 H3 H 0 1 N N N 36.392 44.061 58.196 1.587 3.531 0.175 H3 28S 17 28S HN3 HN3 H 0 1 N N N 34.971 49.740 57.875 -1.705 -1.483 -0.177 HN3 28S 18 28S H6 H6 H 0 1 N N N 34.955 48.580 59.620 0.173 -1.209 -0.111 H6 28S 19 28S H8 H8 H 0 1 N N N 37.986 46.938 54.916 -3.049 3.612 0.027 H8 28S 20 28S H9 H9 H 0 1 N N N 37.136 51.200 56.655 -4.260 -0.628 0.672 H9 28S 21 28S H9A H9A H 0 1 N N N 35.756 50.555 55.703 -4.201 -0.541 -1.105 H9A 28S 22 28S H10 H10 H 0 1 N N N 35.096 52.320 58.142 -3.530 -3.086 -1.083 H10 28S 23 28S H11 H11 H 0 1 N N N 34.102 53.718 56.472 -5.250 -2.525 1.354 H11 28S 24 28S H11A H11A H 0 0 N N N 34.842 52.645 55.130 -4.938 -4.168 0.516 H11A 28S 25 # # 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 28S C1 BR1 SING N N 1 28S C1 C2 DOUB Y N 2 28S C1 C6 SING Y N 3 28S N1 C7 DOUB Y N 4 28S N1 C8 SING Y N 5 28S C2 C3 SING Y N 6 28S N2 C4 SING Y N 7 28S N2 C8 DOUB Y N 8 28S C3 C4 DOUB Y N 9 28S N3 C7 SING N N 10 28S N3 C9 SING N N 11 28S C4 C5 SING Y N 12 28S C5 C6 DOUB Y N 13 28S C5 C7 SING Y N 14 28S C9 C10 SING N N 15 28S C10 C11 DOUB N N 16 28S C2 H2 SING N N 17 28S C3 H3 SING N N 18 28S N3 HN3 SING N N 19 28S C6 H6 SING N N 20 28S C8 H8 SING N N 21 28S C9 H9 SING N N 22 28S C9 H9A SING N N 23 28S C10 H10 SING N N 24 28S C11 H11 SING N N 25 28S C11 H11A SING N N 26 # # 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 28S SMILES ACDLabs 12.01 "Brc2cc1c(ncnc1NC\C=C)cc2" 28S InChI InChI 1.03 "InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)" 28S InChIKey InChI 1.03 BCPOLXUSCUFDGE-UHFFFAOYSA-N 28S SMILES_CANONICAL CACTVS 3.370 "Brc1ccc2ncnc(NCC=C)c2c1" 28S SMILES CACTVS 3.370 "Brc1ccc2ncnc(NCC=C)c2c1" 28S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CCNc1c2cc(ccc2ncn1)Br" 28S SMILES "OpenEye OEToolkits" 1.7.6 "C=CCNc1c2cc(ccc2ncn1)Br" # # 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 28S "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine" 28S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-bromanyl-N-prop-2-enyl-quinazolin-4-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28S "Create component" 2011-07-12 RCSB 28S "Modify synonyms" 2011-11-26 RCSB 28S "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 28S _pdbx_chem_comp_synonyms.name SMER28 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##