data_03K # _chem_comp.id 03K _chem_comp.name "N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O2" _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 270.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03K _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 3RCT _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 03K N1L N1L N 0 1 N N N -2.904 -6.248 29.440 -0.711 -0.848 0.002 N1L 03K 1 03K N2A N2A N 0 1 N N N -8.693 -10.793 30.123 6.362 -1.187 -0.003 N2A 03K 2 03K N3K N3K N 0 1 Y N N -0.871 -3.571 29.029 -4.243 -1.312 -0.003 N3K 03K 3 03K N4M N4M N 0 1 Y N N -1.879 -4.165 29.477 -2.931 -1.804 -0.003 N4M 03K 4 03K OAB OAB O 0 1 N N N -7.638 -10.890 32.115 6.403 1.033 -0.008 OAB 03K 5 03K OAC OAC O 0 1 N N N -2.421 -7.986 28.045 -0.539 1.367 0.004 OAC 03K 6 03K CAD CAD C 0 1 Y N N -6.112 -9.837 29.021 3.628 1.323 0.004 CAD 03K 7 03K CAE CAE C 0 1 Y N N -5.814 -8.883 31.206 3.512 -1.092 0.009 CAE 03K 8 03K CAF CAF C 0 1 Y N N -5.043 -9.068 28.552 2.251 1.389 0.003 CAF 03K 9 03K CAG CAG C 0 1 Y N N -4.747 -8.125 30.748 2.135 -1.026 0.002 CAG 03K 10 03K CAH CAH C 0 1 Y N N -0.750 -5.655 28.364 -2.880 0.394 -0.003 CAH 03K 11 03K CAI CAI C 0 1 N N N 1.607 -4.601 26.364 -6.606 0.550 0.772 CAI 03K 12 03K CAJ CAJ C 0 1 N N N 2.348 -5.019 27.646 -6.620 0.529 -0.758 CAJ 03K 13 03K CAN CAN C 0 1 N N N -7.685 -10.523 30.938 5.745 0.011 -0.003 CAN 03K 14 03K CAO CAO C 0 1 N N N -3.137 -7.454 28.894 0.018 0.286 0.003 CAO 03K 15 03K CAP CAP C 0 1 Y N N -6.523 -9.707 30.346 4.267 0.082 0.003 CAP 03K 16 03K CAQ CAQ C 0 1 Y N N -4.345 -8.222 29.420 1.496 0.215 0.003 CAQ 03K 17 03K CAR CAR C 0 1 Y N N -1.870 -5.439 29.090 -2.110 -0.780 -0.003 CAR 03K 18 03K CAS CAS C 0 1 Y N N -0.127 -4.458 28.350 -4.184 0.036 -0.009 CAS 03K 19 03K CAT CAT C 0 1 N N N 1.210 -3.995 27.723 -5.362 0.975 -0.011 CAT 03K 20 03K HN1L HN1L H 0 0 N N N -3.532 -5.926 30.149 -0.267 -1.710 0.002 HN1L 03K 21 03K HN2A HN2A H 0 0 N N N -9.474 -11.323 30.453 7.331 -1.233 -0.007 HN2A 03K 22 03K HN2B HN2B H 0 0 N N N -8.673 -10.467 29.178 5.838 -2.003 0.001 HN2B 03K 23 03K HAD HAD H 0 1 N N N -6.616 -10.527 28.361 4.212 2.231 -0.001 HAD 03K 24 03K HAE HAE H 0 1 N N N -6.096 -8.831 32.247 4.006 -2.052 0.009 HAE 03K 25 03K HAF HAF H 0 1 N N N -4.754 -9.127 27.513 1.757 2.349 0.004 HAF 03K 26 03K HAG HAG H 0 1 N N N -4.228 -7.460 31.422 1.551 -1.934 -0.003 HAG 03K 27 03K HAH HAH H 0 1 N N N -0.427 -6.576 27.901 -2.498 1.404 0.001 HAH 03K 28 03K HAI HAI H 0 1 N N N 1.972 -4.127 25.441 -7.179 1.333 1.269 HAI 03K 29 03K HAIA HAIA H 0 0 N N N 1.027 -5.192 25.639 -6.572 -0.409 1.288 HAIA 03K 30 03K HAJ HAJ H 0 1 N N N 2.461 -6.004 28.122 -6.596 -0.445 -1.248 HAJ 03K 31 03K HAJA HAJA H 0 0 N N N 3.410 -4.936 27.922 -7.203 1.297 -1.267 HAJA 03K 32 03K HAT HAT H 0 1 N N N 1.108 -2.974 28.119 -5.117 2.037 -0.028 HAT 03K 33 03K HN3K HN3K H 0 0 N N N -0.657 -2.602 29.156 -5.052 -1.847 -0.002 HN3K 03K 34 # 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 03K CAO N1L SING N N 1 03K CAR N1L SING N N 2 03K N1L HN1L SING N N 3 03K N2A CAN SING N N 4 03K N2A HN2A SING N N 5 03K N2A HN2B SING N N 6 03K CAS N3K SING Y N 7 03K N3K N4M SING Y N 8 03K CAR N4M DOUB Y N 9 03K CAN OAB DOUB N N 10 03K OAC CAO DOUB N N 11 03K CAF CAD DOUB Y N 12 03K CAD CAP SING Y N 13 03K CAD HAD SING N N 14 03K CAP CAE DOUB Y N 15 03K CAG CAE SING Y N 16 03K CAE HAE SING N N 17 03K CAF CAQ SING Y N 18 03K CAF HAF SING N N 19 03K CAQ CAG DOUB Y N 20 03K CAG HAG SING N N 21 03K CAS CAH DOUB Y N 22 03K CAH CAR SING Y N 23 03K CAH HAH SING N N 24 03K CAI CAJ SING N N 25 03K CAI CAT SING N N 26 03K CAI HAI SING N N 27 03K CAI HAIA SING N N 28 03K CAJ CAT SING N N 29 03K CAJ HAJ SING N N 30 03K CAJ HAJA SING N N 31 03K CAP CAN SING N N 32 03K CAO CAQ SING N N 33 03K CAT CAS SING N N 34 03K CAT HAT SING N N 35 03K N3K HN3K SING N N 36 # 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 03K SMILES ACDLabs 12.01 "O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3" 03K SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3" 03K SMILES CACTVS 3.370 "NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3" 03K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3" 03K SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3" 03K InChI InChI 1.03 "InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)" 03K InChIKey InChI 1.03 HGEJNHUGVPFHIF-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 03K "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide" 03K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N4-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 03K "Create component" 2011-04-05 RCSB 03K "Modify model coordinates code" 2011-04-05 RCSB 03K "Modify aromatic_flag" 2011-06-04 RCSB 03K "Modify descriptor" 2011-06-04 RCSB 03K "Initial release" 2013-05-01 RCSB #