data_3FV # _chem_comp.id 3FV _chem_comp.name "4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-12 _chem_comp.pdbx_modified_date 2014-10-17 _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 371.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FV _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 4UAL _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 3FV CAJ C1 C 0 1 N N N 18.961 2.891 29.463 -3.934 1.540 1.235 CAJ 3FV 1 3FV CAK C2 C 0 1 N N N 19.936 3.637 30.422 -4.881 2.741 1.161 CAK 3FV 2 3FV NAL N1 N 0 1 N N N 19.086 4.214 31.476 -6.055 2.391 0.352 NAL 3FV 3 3FV CAM C3 C 0 1 N N N 18.116 5.203 30.965 -5.670 2.057 -1.026 CAM 3FV 4 3FV CAN C4 C 0 1 N N N 17.163 4.540 29.946 -4.747 0.836 -1.017 CAN 3FV 5 3FV CAI C5 C 0 1 N N N 18.030 3.904 28.858 -3.503 1.148 -0.180 CAI 3FV 6 3FV NAD N2 N 0 1 Y N N 17.219 3.231 27.833 -2.643 -0.036 -0.120 NAD 3FV 7 3FV NAE N3 N 0 1 Y N N 16.681 2.224 27.971 -1.359 -0.013 -0.094 NAE 3FV 8 3FV CAC C6 C 0 1 Y N N 17.071 3.742 26.607 -3.088 -1.317 -0.077 CAC 3FV 9 3FV CAB C7 C 0 1 Y N N 16.307 2.890 25.925 -1.995 -2.117 -0.022 CAB 3FV 10 3FV CL CL1 CL 0 0 N N N 15.829 3.108 24.261 -1.966 -3.851 0.048 CL 3FV 11 3FV CAF C8 C 0 1 Y N N 16.023 1.884 26.845 -0.883 -1.241 -0.039 CAF 3FV 12 3FV CAG C9 C 0 1 N N N 15.213 0.600 26.611 0.540 -1.630 0.004 CAG 3FV 13 3FV OAH O1 O 0 1 N N N 14.893 0.229 25.454 0.848 -2.805 0.060 OAH 3FV 14 3FV NAO N4 N 0 1 N N N 14.995 -0.092 27.751 1.498 -0.682 -0.019 NAO 3FV 15 3FV CAP C10 C 0 1 Y N N 14.300 -1.281 27.858 2.853 -1.052 0.022 CAP 3FV 16 3FV CAT C11 C 0 1 Y N N 13.588 -1.960 26.935 3.335 -2.318 0.080 CAT 3FV 17 3FV NAS N5 N 0 1 Y N N 13.071 -3.053 27.561 4.691 -2.246 0.103 NAS 3FV 18 3FV NAR N6 N 0 1 Y N N 13.380 -3.093 28.691 5.057 -0.895 0.059 NAR 3FV 19 3FV CAQ C12 C 0 1 Y N N 14.094 -2.019 29.020 3.958 -0.172 0.004 CAQ 3FV 20 3FV CAU C13 C 0 1 Y N N 14.716 -1.735 30.276 3.891 1.308 -0.060 CAU 3FV 21 3FV NAV N7 N 0 1 Y N N 15.421 -0.603 30.437 2.827 1.896 -0.592 NAV 3FV 22 3FV CAW C14 C 0 1 Y N N 16.074 -0.324 31.573 2.730 3.208 -0.668 CAW 3FV 23 3FV CAX C15 C 0 1 Y N N 16.016 -1.220 32.638 3.739 4.024 -0.192 CAX 3FV 24 3FV CAY C16 C 0 1 Y N N 15.268 -2.399 32.505 4.870 3.450 0.372 CAY 3FV 25 3FV CAZ C17 C 0 1 Y N N 14.618 -2.665 31.304 4.944 2.070 0.444 CAZ 3FV 26 3FV H1 H1 H 0 1 N N N 18.383 2.144 30.027 -3.056 1.805 1.824 H1 3FV 27 3FV H2 H2 H 0 1 N N N 19.532 2.389 28.668 -4.447 0.701 1.706 H2 3FV 28 3FV H3 H3 H 0 1 N N N 20.662 2.933 30.856 -5.201 3.013 2.167 H3 3FV 29 3FV H4 H4 H 0 1 N N N 20.473 4.432 29.883 -4.363 3.584 0.704 H4 3FV 30 3FV H5 H5 H 0 1 N N N 18.581 3.473 31.918 -6.574 1.636 0.775 H5 3FV 31 3FV H7 H7 H 0 1 N N N 18.659 6.024 30.474 -6.563 1.832 -1.608 H7 3FV 32 3FV H8 H8 H 0 1 N N N 17.529 5.603 31.805 -5.148 2.903 -1.472 H8 3FV 33 3FV H9 H9 H 0 1 N N N 16.499 5.297 29.503 -5.273 -0.015 -0.583 H9 3FV 34 3FV H10 H10 H 0 1 N N N 16.558 3.768 30.444 -4.449 0.597 -2.038 H10 3FV 35 3FV H11 H11 H 0 1 N N N 18.629 4.696 28.383 -2.956 1.974 -0.636 H11 3FV 36 3FV H12 H12 H 0 1 N N N 17.490 4.667 26.240 -4.118 -1.639 -0.086 H12 3FV 37 3FV H13 H13 H 0 1 N N N 15.371 0.292 28.594 1.253 0.255 -0.064 H13 3FV 38 3FV H14 H14 H 0 1 N N N 13.454 -1.689 25.898 2.745 -3.223 0.103 H14 3FV 39 3FV H15 H15 H 0 1 N N N 12.498 -3.738 27.112 5.301 -3.000 0.144 H15 3FV 40 3FV H16 H16 H 0 1 N N N 16.642 0.590 31.663 1.849 3.652 -1.108 H16 3FV 41 3FV H17 H17 H 0 1 N N N 16.542 -1.009 33.557 3.649 5.098 -0.260 H17 3FV 42 3FV H18 H18 H 0 1 N N N 15.197 -3.095 33.328 5.672 4.066 0.750 H18 3FV 43 3FV H19 H19 H 0 1 N N N 14.050 -3.574 31.173 5.807 1.590 0.881 H19 3FV 44 # 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 3FV CL CAB SING N N 1 3FV OAH CAG DOUB N N 2 3FV CAB CAC DOUB Y N 3 3FV CAB CAF SING Y N 4 3FV CAC NAD SING Y N 5 3FV CAG CAF SING N N 6 3FV CAG NAO SING N N 7 3FV CAF NAE DOUB Y N 8 3FV CAT NAS SING Y N 9 3FV CAT CAP DOUB Y N 10 3FV NAS NAR SING Y N 11 3FV NAO CAP SING N N 12 3FV NAD NAE SING Y N 13 3FV NAD CAI SING N N 14 3FV CAP CAQ SING Y N 15 3FV NAR CAQ DOUB Y N 16 3FV CAI CAJ SING N N 17 3FV CAI CAN SING N N 18 3FV CAQ CAU SING N N 19 3FV CAJ CAK SING N N 20 3FV CAN CAM SING N N 21 3FV CAU NAV DOUB Y N 22 3FV CAU CAZ SING Y N 23 3FV CAK NAL SING N N 24 3FV NAV CAW SING Y N 25 3FV CAM NAL SING N N 26 3FV CAZ CAY DOUB Y N 27 3FV CAW CAX DOUB Y N 28 3FV CAY CAX SING Y N 29 3FV CAJ H1 SING N N 30 3FV CAJ H2 SING N N 31 3FV CAK H3 SING N N 32 3FV CAK H4 SING N N 33 3FV NAL H5 SING N N 34 3FV CAM H7 SING N N 35 3FV CAM H8 SING N N 36 3FV CAN H9 SING N N 37 3FV CAN H10 SING N N 38 3FV CAI H11 SING N N 39 3FV CAC H12 SING N N 40 3FV NAO H13 SING N N 41 3FV CAT H14 SING N N 42 3FV NAS H15 SING N N 43 3FV CAW H16 SING N N 44 3FV CAX H17 SING N N 45 3FV CAY H18 SING N N 46 3FV CAZ H19 SING N N 47 # 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 3FV SMILES ACDLabs 12.01 "Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4CCNCC4" 3FV InChI InChI 1.03 "InChI=1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26)" 3FV InChIKey InChI 1.03 BPVZKUXLOLRECL-UHFFFAOYSA-N 3FV SMILES_CANONICAL CACTVS 3.385 "Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4" 3FV SMILES CACTVS 3.385 "Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4" 3FV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl" 3FV SMILES "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl" # 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 3FV "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide" 3FV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-1-piperidin-4-yl-N-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyrazole-3-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 3FV "Create component" 2014-08-12 EBI 3FV "Modify descriptor" 2014-09-05 RCSB 3FV "Initial release" 2014-10-22 RCSB #