data_477 # _chem_comp.id 477 _chem_comp.name "3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F2 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-05 _chem_comp.pdbx_modified_date 2012-04-27 _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 375.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 477 _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 3V8T _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 477 CAU CAU C 0 1 N N N -49.390 -18.110 32.456 7.508 -1.512 0.883 CAU 477 1 477 CAT CAT C 0 1 N N N -50.134 -16.908 33.039 6.240 -0.696 1.146 CAT 477 2 477 CAR CAR C 0 1 N N N -51.653 -17.034 32.867 5.246 -0.916 0.004 CAR 477 3 477 CAW CAW C 0 1 N N N -52.309 -15.828 33.554 5.919 -0.584 -1.329 CAW 477 4 477 CAX CAX C 0 1 N N N -53.829 -15.975 33.642 4.891 -0.683 -2.458 CAX 477 5 477 OAS OAS O 0 1 N N N -52.101 -18.238 33.508 4.823 -2.280 -0.003 OAS 477 6 477 CAJ CAJ C 0 1 Y N N -52.024 -17.041 31.369 4.050 -0.020 0.200 CAJ 477 7 477 CAI CAI C 0 1 Y N N -51.537 -16.036 30.526 2.815 -0.420 -0.262 CAI 477 8 477 CAK CAK C 0 1 Y N N -52.851 -18.037 30.833 4.203 1.198 0.850 CAK 477 9 477 CAL CAL C 0 1 Y N N -53.179 -18.033 29.471 3.132 2.024 1.037 CAL 477 10 477 CAG CAG C 0 1 Y N N -52.696 -17.020 28.639 1.870 1.641 0.571 CAG 477 11 477 CAF CAF C 0 1 Y N N -52.832 -16.761 27.336 0.549 2.263 0.603 CAF 477 12 477 CAH CAH C 0 1 Y N N -51.857 -16.044 29.165 1.709 0.404 -0.084 CAH 477 13 477 NAE NAE N 0 1 Y N N -51.559 -15.218 28.169 0.380 0.288 -0.430 NAE 477 14 477 CAD CAD C 0 1 Y N N -52.140 -15.651 27.049 -0.310 1.404 -0.010 CAD 477 15 477 CAC CAC C 0 1 Y N N -52.007 -15.021 25.807 -1.750 1.634 -0.200 CAC 477 16 477 NAB NAB N 0 1 Y N N -51.259 -13.959 25.500 -2.344 2.813 -0.537 NAB 477 17 477 NAA NAA N 0 1 Y N N -51.387 -13.669 24.301 -3.723 2.603 -0.617 NAA 477 18 477 CAM CAM C 0 1 Y N N -52.209 -14.513 23.665 -3.983 1.324 -0.336 CAM 477 19 477 CAQ CAQ C 0 1 Y N N -52.732 -14.761 22.441 -5.108 0.403 -0.223 CAQ 477 20 477 CAN CAN C 0 1 Y N N -52.635 -15.417 24.642 -2.762 0.685 -0.074 CAN 477 21 477 SAO SAO S 0 1 Y N N -53.695 -16.503 23.902 -3.049 -1.008 0.303 SAO 477 22 477 CAP CAP C 0 1 Y N N -53.575 -15.802 22.388 -4.781 -0.830 0.102 CAP 477 23 477 CAV CAV C 0 1 N N N -54.328 -16.282 21.145 -5.773 -1.951 0.276 CAV 477 24 477 FAZ FAZ F 0 1 N N N -54.067 -15.430 20.086 -6.677 -1.620 1.291 FAZ 477 25 477 FAY FAY F 0 1 N N N -53.936 -17.571 20.824 -6.469 -2.148 -0.922 FAY 477 26 477 H1 H1 H 0 1 N N N -48.308 -17.978 32.601 8.216 -1.355 1.696 H1 477 27 477 H2 H2 H 0 1 N N N -49.719 -19.027 32.966 7.253 -2.570 0.822 H2 477 28 477 H3 H3 H 0 1 N N N -49.609 -18.190 31.381 7.957 -1.191 -0.057 H3 477 29 477 H4 H4 H 0 1 N N N -49.903 -16.834 34.112 5.791 -1.017 2.086 H4 477 30 477 H5 H5 H 0 1 N N N -49.793 -15.996 32.526 6.496 0.362 1.207 H5 477 31 477 H6 H6 H 0 1 N N N -51.902 -15.734 34.572 6.321 0.429 -1.291 H6 477 32 477 H7 H7 H 0 1 N N N -52.073 -14.920 32.979 6.730 -1.289 -1.513 H7 477 33 477 H8 H8 H 0 1 N N N -54.255 -15.091 34.140 5.371 -0.446 -3.408 H8 477 34 477 H9 H9 H 0 1 N N N -54.248 -16.063 32.629 4.490 -1.695 -2.496 H9 477 35 477 H10 H10 H 0 1 N N N -54.077 -16.877 34.221 4.081 0.023 -2.274 H10 477 36 477 H11 H11 H 0 1 N N N -51.864 -18.215 34.428 4.386 -2.561 0.813 H11 477 37 477 H12 H12 H 0 1 N N N -50.912 -15.252 30.928 2.707 -1.371 -0.763 H12 477 38 477 H13 H13 H 0 1 N N N -53.239 -18.814 31.475 5.177 1.494 1.210 H13 477 39 477 H14 H14 H 0 1 N N N -53.805 -18.813 29.064 3.258 2.969 1.543 H14 477 40 477 H15 H15 H 0 1 N N N -53.404 -17.348 26.632 0.301 3.223 1.032 H15 477 41 477 H16 H16 H 0 1 N N N -50.989 -14.400 28.246 -0.012 -0.468 -0.894 H16 477 42 477 H17 H17 H 0 1 N N N -50.677 -13.466 26.146 -1.887 3.655 -0.695 H17 477 43 477 H18 H18 H 0 1 N N N -52.489 -14.166 21.573 -6.130 0.709 -0.392 H18 477 44 477 H19 H19 H 0 1 N N N -55.403 -16.268 21.377 -5.245 -2.866 0.544 H19 477 45 # 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 477 FAZ CAV SING N N 1 477 FAY CAV SING N N 2 477 CAV CAP SING N N 3 477 CAP CAQ DOUB Y N 4 477 CAP SAO SING Y N 5 477 CAQ CAM SING Y N 6 477 CAM NAA DOUB Y N 7 477 CAM CAN SING Y N 8 477 SAO CAN SING Y N 9 477 NAA NAB SING Y N 10 477 CAN CAC DOUB Y N 11 477 NAB CAC SING Y N 12 477 CAC CAD SING N N 13 477 CAD CAF DOUB Y N 14 477 CAD NAE SING Y N 15 477 CAF CAG SING Y N 16 477 NAE CAH SING Y N 17 477 CAG CAH DOUB Y N 18 477 CAG CAL SING Y N 19 477 CAH CAI SING Y N 20 477 CAL CAK DOUB Y N 21 477 CAI CAJ DOUB Y N 22 477 CAK CAJ SING Y N 23 477 CAJ CAR SING N N 24 477 CAU CAT SING N N 25 477 CAR CAT SING N N 26 477 CAR OAS SING N N 27 477 CAR CAW SING N N 28 477 CAW CAX SING N N 29 477 CAU H1 SING N N 30 477 CAU H2 SING N N 31 477 CAU H3 SING N N 32 477 CAT H4 SING N N 33 477 CAT H5 SING N N 34 477 CAW H6 SING N N 35 477 CAW H7 SING N N 36 477 CAX H8 SING N N 37 477 CAX H9 SING N N 38 477 CAX H10 SING N N 39 477 OAS H11 SING N N 40 477 CAI H12 SING N N 41 477 CAK H13 SING N N 42 477 CAL H14 SING N N 43 477 CAF H15 SING N N 44 477 NAE H16 SING N N 45 477 NAB H17 SING N N 46 477 CAQ H18 SING N N 47 477 CAV H19 SING N N 48 # 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 477 SMILES ACDLabs 12.01 "FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3" 477 InChI InChI 1.03 "InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)" 477 InChIKey InChI 1.03 CQZZZUNOWZUNNG-UHFFFAOYSA-N 477 SMILES_CANONICAL CACTVS 3.370 "CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F" 477 SMILES CACTVS 3.370 "CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F" 477 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O" 477 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)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 477 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol" 477 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-[5-[bis(fluoranyl)methyl]-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 477 "Create component" 2012-01-05 RCSB #