data_1CK # _chem_comp.id 1CK _chem_comp.name "4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Br N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-05 _chem_comp.pdbx_modified_date 2013-04-26 _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 280.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CK _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 3RCS _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 1CK N1I N1I N 0 1 Y N N -1.865 -4.285 29.716 -4.381 -1.640 -0.001 N1I 1CK 1 1CK N1J N1J N 0 1 N N N -2.864 -6.385 29.700 -2.134 -0.748 0.001 N1J 1CK 2 1CK N1K N1K N 0 1 Y N N -0.798 -3.698 29.183 -5.677 -1.110 -0.002 N1K 1CK 3 1CK CAA CAA C 0 1 N N N 1.230 -4.186 27.768 -6.730 1.209 -0.002 CAA 1CK 4 1CK OAB OAB O 0 1 N N N -2.432 -8.090 28.279 -1.897 1.460 0.001 OAB 1CK 5 1CK BRAC BRAC BR 0 0 N N N -7.916 -10.876 31.219 4.748 -0.108 -0.003 BRAC 1CK 6 1CK CAD CAD C 0 1 Y N N -6.095 -9.946 29.272 2.267 1.288 0.003 CAD 1CK 7 1CK CAE CAE C 0 1 Y N N -5.707 -9.032 31.496 2.083 -1.107 0.009 CAE 1CK 8 1CK CAF CAF C 0 1 Y N N -5.003 -9.206 28.798 0.893 1.400 0.002 CAF 1CK 9 1CK CAG CAG C 0 1 Y N N -4.619 -8.303 30.997 0.707 -1.008 0.002 CAG 1CK 10 1CK CAH CAH C 0 1 Y N N -0.746 -5.741 28.534 -4.265 0.556 -0.000 CAH 1CK 11 1CK CAL CAL C 0 1 N N N -3.132 -7.605 29.165 -1.372 0.364 0.001 CAL 1CK 12 1CK CAM CAM C 0 1 Y N N -0.080 -4.553 28.483 -5.579 0.236 -0.002 CAM 1CK 13 1CK CAN CAN C 0 1 Y N N -6.443 -9.868 30.628 2.863 0.037 0.004 CAN 1CK 14 1CK CAO CAO C 0 1 Y N N -4.250 -8.351 29.650 0.101 0.250 0.002 CAO 1CK 15 1CK CAP CAP C 0 1 Y N N -1.848 -5.550 29.313 -3.530 -0.640 -0.000 CAP 1CK 16 1CK HN1J HN1J H 0 0 N N N -3.459 -6.069 30.439 -1.715 -1.623 0.001 HN1J 1CK 17 1CK HAA HAA H 0 1 N N N 2.079 -4.354 28.447 -7.008 1.443 1.025 HAA 1CK 18 1CK HAAA HAAA H 0 0 N N N 1.347 -4.814 26.873 -6.432 2.124 -0.515 HAAA 1CK 19 1CK HAAB HAAB H 0 0 N N N 1.202 -3.127 27.472 -7.581 0.765 -0.517 HAAB 1CK 20 1CK HAD HAD H 0 1 N N N -6.663 -10.571 28.599 2.881 2.177 -0.001 HAD 1CK 21 1CK HAE HAE H 0 1 N N N -5.981 -8.955 32.538 2.553 -2.079 0.010 HAE 1CK 22 1CK HAF HAF H 0 1 N N N -4.726 -9.287 27.757 0.430 2.376 0.002 HAF 1CK 23 1CK HAG HAG H 0 1 N N N -4.048 -7.685 31.674 0.100 -1.901 -0.003 HAG 1CK 24 1CK HAH HAH H 0 1 N N N -0.455 -6.661 28.048 -3.854 1.555 0.000 HAH 1CK 25 1CK H10 H10 H 0 1 N N N -0.569 -2.731 29.298 -6.502 -1.622 -0.003 H10 1CK 26 # 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 1CK N1J HN1J SING N N 1 1CK N1K N1I SING Y N 2 1CK CAA CAM SING N N 3 1CK CAA HAA SING N N 4 1CK CAA HAAA SING N N 5 1CK CAA HAAB SING N N 6 1CK OAB CAL DOUB N N 7 1CK CAD CAN SING Y N 8 1CK CAD HAD SING N N 9 1CK CAE HAE SING N N 10 1CK CAF CAD DOUB Y N 11 1CK CAF CAO SING Y N 12 1CK CAF HAF SING N N 13 1CK CAG CAE SING Y N 14 1CK CAG HAG SING N N 15 1CK CAH CAP SING Y N 16 1CK CAH HAH SING N N 17 1CK CAL N1J SING N N 18 1CK CAL CAO SING N N 19 1CK CAM N1K SING Y N 20 1CK CAM CAH DOUB Y N 21 1CK CAN BRAC SING N N 22 1CK CAN CAE DOUB Y N 23 1CK CAO CAG DOUB Y N 24 1CK CAP N1I DOUB Y N 25 1CK CAP N1J SING N N 26 1CK N1K H10 SING N N 27 # 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 1CK SMILES ACDLabs 12.01 "O=C(Nc1nnc(c1)C)c2ccc(Br)cc2" 1CK SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1" 1CK SMILES CACTVS 3.370 "Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1" 1CK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC(=O)c2ccc(cc2)Br" 1CK SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC(=O)c2ccc(cc2)Br" 1CK InChI InChI 1.03 "InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)" 1CK InChIKey InChI 1.03 PXLNCBTUYNESDD-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 1CK "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide" 1CK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1CK "Create component" 2011-04-05 RCSB 1CK "Modify name" 2011-04-07 RCSB 1CK "Modify aromatic_flag" 2011-06-04 RCSB 1CK "Modify descriptor" 2011-06-04 RCSB 1CK "Initial release" 2013-05-01 RCSB #