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 
# 
