data_3RZ # _chem_comp.id 3RZ _chem_comp.name "4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-07 _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 268.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RZ _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 3PRZ _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 3RZ C1 C1 C 0 1 N N N 45.084 11.654 28.140 2.412 3.425 0.001 C1 3RZ 1 3RZ N2 N2 N 0 1 Y N N 47.080 12.871 28.643 3.678 1.346 0.000 N2 3RZ 2 3RZ C3 C3 C 0 1 Y N N 47.688 13.851 29.317 3.810 0.026 -0.000 C3 3RZ 3 3RZ N4 N4 N 0 1 N N N 49.051 14.062 29.095 5.057 -0.560 0.000 N4 3RZ 4 3RZ C5 C5 C 0 1 Y N N 47.000 14.650 30.210 2.635 -0.764 -0.001 C5 3RZ 5 3RZ C6 C6 C 0 1 Y N N 45.641 14.423 30.390 1.385 -0.100 -0.000 C6 3RZ 6 3RZ C7 C7 C 0 1 Y N N 44.973 15.246 31.289 0.196 -0.867 -0.000 C7 3RZ 7 3RZ N8 N8 N 0 1 Y N N 45.021 13.449 29.712 1.365 1.237 0.000 N8 3RZ 8 3RZ C9 C9 C 0 1 Y N N 45.774 12.728 28.880 2.487 1.920 0.000 C9 3RZ 9 3RZ C10 C10 C 0 1 Y N N 46.975 16.467 31.772 1.521 -2.884 -0.000 C10 3RZ 10 3RZ C11 C11 C 0 1 Y N N 45.630 16.252 31.972 0.285 -2.254 -0.000 C11 3RZ 11 3RZ C12 C12 C 0 1 Y N N 47.655 15.657 30.891 2.681 -2.163 -0.000 C12 3RZ 12 3RZ C13 C13 C 0 1 N N N 43.535 15.091 31.597 -1.120 -0.204 0.000 C13 3RZ 13 3RZ O14 O14 O 0 1 N N N 43.029 15.836 32.427 -1.188 1.011 0.001 O14 3RZ 14 3RZ N15 N15 N 0 1 N N N 42.881 14.077 30.920 -2.247 -0.942 0.000 N15 3RZ 15 3RZ C16 C16 C 0 1 Y N N 41.597 13.671 31.261 -3.497 -0.312 0.001 C16 3RZ 16 3RZ C17 C17 C 0 1 Y N N 40.820 12.781 30.479 -3.723 1.074 -0.005 C17 3RZ 17 3RZ C18 C18 C 0 1 Y N N 39.642 12.631 31.164 -5.060 1.278 -0.002 C18 3RZ 18 3RZ N19 N19 N 0 1 Y N N 39.755 13.413 32.274 -5.662 0.070 0.004 N19 3RZ 19 3RZ N20 N20 N 0 1 Y N N 40.933 14.046 32.364 -4.664 -0.913 0.000 N20 3RZ 20 3RZ H1 H1 H 0 1 N N N 45.804 11.134 27.491 2.395 3.789 -1.026 H1 3RZ 21 3RZ H1A H1A H 0 1 N N N 44.650 10.938 28.853 1.506 3.744 0.515 H1A 3RZ 22 3RZ H1B H1B H 0 1 N N N 44.283 12.089 27.524 3.283 3.832 0.516 H1B 3RZ 23 3RZ HN4 HN4 H 0 1 N N N 49.385 13.403 28.421 5.853 -0.007 0.001 HN4 3RZ 24 3RZ HN4A HN4A H 0 0 N N N 49.193 14.991 28.752 5.139 -1.527 -0.000 HN4A 3RZ 25 3RZ H10 H10 H 0 1 N N N 47.488 17.258 32.298 1.567 -3.963 -0.000 H10 3RZ 26 3RZ H11 H11 H 0 1 N N N 45.085 16.873 32.667 -0.617 -2.848 0.000 H11 3RZ 27 3RZ H12 H12 H 0 1 N N N 48.712 15.811 30.731 3.633 -2.672 -0.001 H12 3RZ 28 3RZ HN15 HN15 H 0 0 N N N 43.347 13.622 30.161 -2.192 -1.911 -0.000 HN15 3RZ 29 3RZ H17 H17 H 0 1 N N N 41.097 12.319 29.543 -2.963 1.842 -0.009 H17 3RZ 30 3RZ H18 H18 H 0 1 N N N 38.798 12.019 30.882 -5.557 2.236 -0.005 H18 3RZ 31 3RZ HN19 HN19 H 0 0 N N N 39.029 13.506 32.956 -6.619 -0.090 0.007 HN19 3RZ 32 # 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 3RZ C1 C9 SING N N 1 3RZ C1 H1 SING N N 2 3RZ C1 H1A SING N N 3 3RZ C1 H1B SING N N 4 3RZ N2 C9 DOUB Y N 5 3RZ N2 C3 SING Y N 6 3RZ N4 C3 SING N N 7 3RZ C3 C5 DOUB Y N 8 3RZ N4 HN4 SING N N 9 3RZ N4 HN4A SING N N 10 3RZ C5 C6 SING Y N 11 3RZ C5 C12 SING Y N 12 3RZ N8 C6 DOUB Y N 13 3RZ C6 C7 SING Y N 14 3RZ C7 C13 SING N N 15 3RZ C7 C11 DOUB Y N 16 3RZ C9 N8 SING Y N 17 3RZ C12 C10 DOUB Y N 18 3RZ C10 C11 SING Y N 19 3RZ C10 H10 SING N N 20 3RZ C11 H11 SING N N 21 3RZ C12 H12 SING N N 22 3RZ N15 C13 SING N N 23 3RZ C13 O14 DOUB N N 24 3RZ N15 C16 SING N N 25 3RZ N15 HN15 SING N N 26 3RZ C17 C16 SING Y N 27 3RZ C16 N20 DOUB Y N 28 3RZ C17 C18 DOUB Y N 29 3RZ C17 H17 SING N N 30 3RZ C18 N19 SING Y N 31 3RZ C18 H18 SING N N 32 3RZ N19 N20 SING Y N 33 3RZ N19 HN19 SING N N 34 # 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 3RZ SMILES ACDLabs 12.01 "O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3" 3RZ SMILES_CANONICAL CACTVS 3.370 "Cc1nc(N)c2cccc(C(=O)Nc3cc[nH]n3)c2n1" 3RZ SMILES CACTVS 3.370 "Cc1nc(N)c2cccc(C(=O)Nc3cc[nH]n3)c2n1" 3RZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1nc2c(cccc2C(=O)Nc3cc[nH]n3)c(n1)N" 3RZ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1nc2c(cccc2C(=O)Nc3cc[nH]n3)c(n1)N" 3RZ InChI InChI 1.03 "InChI=1S/C13H12N6O/c1-7-16-11-8(12(14)17-7)3-2-4-9(11)13(20)18-10-5-6-15-19-10/h2-6H,1H3,(H2,14,16,17)(H2,15,18,19,20)" 3RZ InChIKey InChI 1.03 DMLHUAFVSLGSDJ-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 3RZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide" 3RZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-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 3RZ "Create component" 2010-12-07 RCSB 3RZ "Modify aromatic_flag" 2011-06-04 RCSB 3RZ "Modify descriptor" 2011-06-04 RCSB #