data_465 # _chem_comp.id 465 _chem_comp.name "8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-09 _chem_comp.pdbx_modified_date 2012-01-13 _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 303.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 465 _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 3UXE _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 465 C1 C1 C 0 1 Y N N -4.145 -3.772 -15.305 -1.071 -1.300 0.004 C1 465 1 465 C2 C2 C 0 1 Y N N -4.113 -5.281 -15.372 0.144 -0.635 0.024 C2 465 2 465 C3 C3 C 0 1 Y N N -3.266 -6.043 -16.159 0.314 0.753 0.085 C3 465 3 465 C4 C4 C 0 1 Y N N -2.302 -5.305 -16.922 -0.912 1.557 0.130 C4 465 4 465 C5 C5 C 0 1 Y N N -2.241 -3.868 -16.782 -2.128 0.881 0.108 C5 465 5 465 C6 C6 C 0 1 Y N N -3.137 -2.972 -16.046 -2.220 -0.514 0.052 C6 465 6 465 C7 C7 C 0 1 Y N N -5.183 -5.897 -14.627 1.209 -1.550 -0.024 C7 465 7 465 C8 C8 C 0 1 Y N N -5.312 -7.266 -14.595 2.475 -0.994 -0.007 C8 465 8 465 C9 C9 C 0 1 Y N N -4.382 -7.949 -15.405 2.591 0.407 0.054 C9 465 9 465 N10 N10 N 0 1 Y N N -3.332 -7.365 -16.120 1.549 1.229 0.098 N10 465 10 465 N11 N11 N 0 1 N N N -5.188 -3.456 -14.474 -0.787 -2.662 -0.059 N11 465 11 465 C12 C12 C 0 1 N N N -5.737 -4.644 -14.080 0.557 -2.863 -0.078 C12 465 12 465 O13 O13 O 0 1 N N N -6.766 -4.647 -13.341 1.120 -3.941 -0.130 O13 465 13 465 C14 C14 C 0 1 N N N -5.661 -2.106 -14.035 -1.793 -3.726 -0.099 C14 465 14 465 N15 N15 N 0 1 N N N -2.928 -1.578 -16.049 -3.472 -1.122 0.034 N15 465 15 465 CL1 CL1 CL 0 0 N N N -0.994 -3.236 -17.769 -3.594 1.809 0.160 CL1 465 16 465 N17 N17 N 0 1 N N N -1.366 -5.904 -17.674 -0.862 2.922 0.191 N17 465 17 465 C18 C18 C 0 1 N N N -1.264 -7.301 -17.777 -0.846 3.618 -0.899 C18 465 18 465 C19 C19 C 0 1 N N N -4.378 -9.424 -15.446 3.949 0.997 0.072 C19 465 19 465 O20 O20 O 0 1 N N N -5.227 -10.061 -14.741 4.926 0.274 0.034 O20 465 20 465 N21 N21 N 0 1 N N N -3.454 -10.008 -16.190 4.102 2.334 0.131 N21 465 21 465 H8 H8 H 0 1 N N N -6.059 -7.773 -14.002 3.355 -1.620 -0.041 H8 465 22 465 H14 H14 H 0 1 N N N -6.526 -2.220 -13.365 -2.126 -3.873 -1.126 H14 465 23 465 H14A H14A H 0 0 N N N -4.850 -1.589 -13.501 -1.358 -4.652 0.278 H14A 465 24 465 H14B H14B H 0 0 N N N -5.955 -1.516 -14.916 -2.644 -3.446 0.522 H14B 465 25 465 HN15 HN15 H 0 0 N N N -2.165 -1.356 -16.657 -4.271 -0.590 0.169 HN15 465 26 465 HN1A HN1A H 0 0 N N N -3.755 -1.118 -16.371 -3.545 -2.078 -0.114 HN1A 465 27 465 H18 H18 H 0 1 N N N -1.954 -7.934 -17.239 -0.806 4.696 -0.851 H18 465 28 465 H18A H18A H 0 0 N N N -0.495 -7.742 -18.394 -0.872 3.121 -1.858 H18A 465 29 465 HN21 HN21 H 0 0 N N N -3.394 -11.006 -16.221 3.322 2.911 0.162 HN21 465 30 465 HN2A HN2A H 0 0 N N N -2.815 -9.452 -16.722 4.991 2.721 0.142 HN2A 465 31 # 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 465 C6 C1 DOUB Y N 1 465 C2 C1 SING Y N 2 465 C1 N11 SING N N 3 465 C3 C2 SING Y N 4 465 C2 C7 DOUB Y N 5 465 C4 C3 SING Y N 6 465 C3 N10 DOUB Y N 7 465 N17 C4 SING N N 8 465 C4 C5 DOUB Y N 9 465 CL1 C5 SING N N 10 465 C5 C6 SING Y N 11 465 N15 C6 SING N N 12 465 C7 C8 SING Y N 13 465 C7 C12 SING N N 14 465 C9 C8 DOUB Y N 15 465 C8 H8 SING N N 16 465 N10 C9 SING Y N 17 465 C19 C9 SING N N 18 465 N11 C12 SING N N 19 465 N11 C14 SING N N 20 465 C12 O13 DOUB N N 21 465 C14 H14 SING N N 22 465 C14 H14A SING N N 23 465 C14 H14B SING N N 24 465 N15 HN15 SING N N 25 465 N15 HN1A SING N N 26 465 C18 N17 DOUB N N 27 465 C18 H18 SING N N 28 465 C18 H18A SING N N 29 465 N21 C19 SING N N 30 465 C19 O20 DOUB N N 31 465 N21 HN21 SING N N 32 465 N21 HN2A SING N N 33 # 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 465 SMILES ACDLabs 12.01 "Clc3c(\N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N" 465 InChI InChI 1.03 "InChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)" 465 InChIKey InChI 1.03 IRLASAQBVTZKMT-UHFFFAOYSA-N 465 SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O" 465 SMILES CACTVS 3.370 "CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O" 465 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O" 465 SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O" # 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 465 "SYSTEMATIC NAME" ACDLabs 12.01 "8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 465 "Create component" 2012-01-09 RCSB #