data_16V # _chem_comp.id 16V _chem_comp.name "3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-24 _chem_comp.pdbx_modified_date 2013-05-31 _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 292.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16V _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 4HIQ _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 16V OAC OAC O 0 1 N N N -0.589 0.064 -0.496 3.734 -2.850 0.006 OAC 16V 1 16V CAO CAO C 0 1 N N N 0.568 -0.398 -0.348 4.473 -1.887 0.007 CAO 16V 2 16V OAD OAD O 0 1 N N N 1.059 -0.422 0.806 5.809 -2.063 0.007 OAD 16V 3 16V CAS CAS C 0 1 Y N N 1.298 -0.848 -1.462 3.909 -0.523 0.001 CAS 16V 4 16V CAH CAH C 0 1 Y N N 0.742 -0.687 -2.728 2.525 -0.337 0.000 CAH 16V 5 16V CAG CAG C 0 1 Y N N 2.564 -1.449 -1.360 4.758 0.587 0.002 CAG 16V 6 16V CAF CAF C 0 1 Y N N 3.241 -1.900 -2.493 4.228 1.860 -0.004 CAF 16V 7 16V CAR CAR C 0 1 Y N N 2.643 -1.758 -3.745 2.855 2.042 -0.010 CAR 16V 8 16V FAE FAE F 0 1 N N N 3.339 -2.188 -4.829 2.342 3.292 -0.016 FAE 16V 9 16V CAT CAT C 0 1 Y N N 1.393 -1.140 -3.869 2.003 0.943 0.000 CAT 16V 10 16V OAN OAN O 0 1 N N N 0.887 -1.026 -5.135 0.656 1.128 -0.006 OAN 16V 11 16V CAJ CAJ C 0 1 N N N 0.223 0.229 -5.297 -0.160 -0.046 0.006 CAJ 16V 12 16V CAI CAI C 0 1 N N N 0.222 0.745 -6.717 -1.635 0.359 -0.003 CAI 16V 13 16V CAK CAK C 0 1 N N N -0.596 -0.146 -7.632 -2.509 -0.897 0.009 CAK 16V 14 16V CAU CAU C 0 1 Y N N -0.307 -0.044 -9.205 -3.962 -0.499 0.000 CAU 16V 15 16V CAP CAP C 0 1 Y N N 0.001 -1.118 -9.984 -4.727 -0.302 -1.099 CAP 16V 16 16V CAA CAA C 0 1 N N N 0.113 -2.600 -9.562 -4.278 -0.442 -2.530 CAA 16V 17 16V NAL NAL N 0 1 Y N N 0.187 -0.717 -11.241 -5.964 0.042 -0.683 NAL 16V 18 16V NAM NAM N 0 1 Y N N 0.009 0.619 -11.279 -5.959 0.057 0.718 NAM 16V 19 16V CAQ CAQ C 0 1 Y N N -0.296 1.037 -10.045 -4.761 -0.274 1.126 CAQ 16V 20 16V CAB CAB C 0 1 N N N -0.575 2.517 -9.733 -4.315 -0.382 2.562 CAB 16V 21 16V H1 H1 H 0 1 N N N 0.434 -0.062 1.424 6.132 -2.975 0.007 H1 16V 22 16V H2 H2 H 0 1 N N N -0.217 -0.199 -2.826 1.864 -1.192 -0.001 H2 16V 23 16V H3 H3 H 0 1 N N N 3.021 -1.564 -0.388 5.829 0.447 0.007 H3 16V 24 16V H4 H4 H 0 1 N N N 4.217 -2.354 -2.402 4.886 2.717 -0.003 H4 16V 25 16V H5 H5 H 0 1 N N N 0.726 0.971 -4.660 0.057 -0.648 -0.876 H5 16V 26 16V H6 H6 H 0 1 N N N -0.821 0.113 -4.971 0.052 -0.626 0.904 H6 16V 27 16V H7 H7 H 0 1 N N N 1.258 0.780 -7.085 -1.853 0.961 0.879 H7 16V 28 16V H8 H8 H 0 1 N N N -0.206 1.758 -6.729 -1.847 0.940 -0.901 H8 16V 29 16V H9 H9 H 0 1 N N N -1.656 0.102 -7.474 -2.292 -1.500 -0.873 H9 16V 30 16V H10 H10 H 0 1 N N N -0.414 -1.188 -7.329 -2.297 -1.478 0.907 H10 16V 31 16V H11 H11 H 0 1 N N N 1.148 -2.819 -9.262 -4.441 -1.467 -2.864 H11 16V 32 16V H12 H12 H 0 1 N N N -0.563 -2.792 -8.715 -4.849 0.241 -3.159 H12 16V 33 16V H13 H13 H 0 1 N N N -0.167 -3.244 -10.408 -3.217 -0.201 -2.603 H13 16V 34 16V H14 H14 H 0 1 N N N 0.418 -1.303 -12.018 -6.722 0.244 -1.253 H14 16V 35 16V H15 H15 H 0 1 N N N -0.480 3.111 -10.654 -4.484 -1.398 2.919 H15 16V 36 16V H16 H16 H 0 1 N N N -1.594 2.621 -9.333 -3.253 -0.145 2.632 H16 16V 37 16V H17 H17 H 0 1 N N N 0.150 2.878 -8.988 -4.885 0.318 3.173 H17 16V 38 # 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 16V NAM NAL SING Y N 1 16V NAM CAQ DOUB Y N 2 16V NAL CAP SING Y N 3 16V CAQ CAB SING N N 4 16V CAQ CAU SING Y N 5 16V CAP CAA SING N N 6 16V CAP CAU DOUB Y N 7 16V CAU CAK SING N N 8 16V CAK CAI SING N N 9 16V CAI CAJ SING N N 10 16V CAJ OAN SING N N 11 16V OAN CAT SING N N 12 16V FAE CAR SING N N 13 16V CAT CAR DOUB Y N 14 16V CAT CAH SING Y N 15 16V CAR CAF SING Y N 16 16V CAH CAS DOUB Y N 17 16V CAF CAG DOUB Y N 18 16V CAS CAG SING Y N 19 16V CAS CAO SING N N 20 16V OAC CAO DOUB N N 21 16V CAO OAD SING N N 22 16V OAD H1 SING N N 23 16V CAH H2 SING N N 24 16V CAG H3 SING N N 25 16V CAF H4 SING N N 26 16V CAJ H5 SING N N 27 16V CAJ H6 SING N N 28 16V CAI H7 SING N N 29 16V CAI H8 SING N N 30 16V CAK H9 SING N N 31 16V CAK H10 SING N N 32 16V CAA H11 SING N N 33 16V CAA H12 SING N N 34 16V CAA H13 SING N N 35 16V NAL H14 SING N N 36 16V CAB H15 SING N N 37 16V CAB H16 SING N N 38 16V CAB H17 SING N N 39 # 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 16V SMILES ACDLabs 12.01 "O=C(O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2" 16V InChI InChI 1.03 "InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)" 16V InChIKey InChI 1.03 WBFUHHBPNXWNCC-UHFFFAOYSA-N 16V SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O" 16V SMILES CACTVS 3.370 "Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O" 16V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O" 16V SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)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 16V "SYSTEMATIC NAME" ACDLabs 12.01 "3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid" 16V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoranyl-benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16V "Create component" 2012-10-24 RCSB 16V "Initial release" 2013-06-05 RCSB #