data_BYH # _chem_comp.id BYH _chem_comp.name "1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 340.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYH _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 3AQA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BYH CAA CAA C 0 1 N N N 11.249 -8.498 36.014 4.742 1.144 -2.095 CAA BYH 1 BYH SAB SAB S 0 1 N N N 9.509 -6.470 34.311 2.441 2.855 -0.682 SAB BYH 2 BYH CAC CAC C 0 1 Y N N 15.525 -4.093 32.881 -6.678 -0.736 -1.131 CAC BYH 3 BYH CAD CAD C 0 1 Y N N 14.715 -4.379 34.027 -5.785 -1.130 -2.116 CAD BYH 4 BYH CAE CAE C 0 1 Y N N 12.316 -12.027 33.281 4.690 -2.946 -0.051 CAE BYH 5 BYH CAF CAF C 0 1 Y N N 11.789 -11.886 31.964 3.727 -3.047 0.938 CAF BYH 6 BYH CAG CAG C 0 1 Y N N 15.027 -4.289 31.552 -6.220 -0.191 0.051 CAG BYH 7 BYH CAH CAH C 0 1 Y N N 13.398 -4.876 33.868 -4.429 -0.984 -1.929 CAH BYH 8 BYH CAI CAI C 0 1 Y N N 12.089 -11.035 34.263 4.836 -1.773 -0.765 CAI BYH 9 BYH CAJ CAJ C 0 1 Y N N 11.019 -10.745 31.606 2.903 -1.975 1.219 CAJ BYH 10 BYH CAK CAK C 0 1 N N N 9.177 -6.605 30.902 -0.051 0.427 0.797 CAK BYH 11 BYH CAL CAL C 0 1 N N N 9.383 -8.112 31.233 1.283 0.782 1.457 CAL BYH 12 BYH NAM NAM N 0 1 Y N N 12.956 -5.073 30.329 -4.095 0.462 1.300 NAM BYH 13 BYH NAN NAN N 0 1 Y N N 11.739 -5.530 32.118 -2.701 -0.168 -0.268 NAN BYH 14 BYH SAO SAO S 0 1 N N N 10.485 -6.048 29.738 -1.410 0.858 1.913 SAO BYH 15 BYH CAP CAP C 0 1 Y N N 11.782 -5.524 30.786 -2.784 0.359 0.929 CAP BYH 16 BYH CAQ CAQ C 0 1 N N N 10.186 -7.987 33.754 2.928 1.243 -0.373 CAQ BYH 17 BYH CAR CAR C 0 1 Y N N 13.699 -4.785 31.404 -4.858 -0.036 0.257 CAR BYH 18 BYH CAS CAS C 0 1 Y N N 12.896 -5.082 32.553 -3.948 -0.434 -0.737 CAS BYH 19 BYH CAT CAT C 0 1 Y N N 11.303 -9.867 33.899 4.013 -0.691 -0.489 CAT BYH 20 BYH CAU CAU C 0 1 Y N N 10.768 -9.725 32.565 3.042 -0.792 0.508 CAU BYH 21 BYH NAV NAV N 0 1 N N N 10.920 -8.789 34.566 3.914 0.594 -1.018 NAV BYH 22 BYH NAW NAW N 0 1 N N N 10.087 -8.566 32.510 2.382 0.433 0.554 NAW BYH 23 BYH HAA HAA H 0 1 N N N 11.856 -9.318 36.425 4.438 2.170 -2.298 HAA BYH 24 BYH HAAA HAAA H 0 0 N N N 11.813 -7.556 36.079 5.789 1.128 -1.792 HAAA BYH 25 BYH HAAB HAAB H 0 0 N N N 10.317 -8.408 36.591 4.615 0.542 -2.994 HAAB BYH 26 BYH HAC HAC H 0 1 N N N 16.530 -3.723 33.021 -7.740 -0.852 -1.293 HAC BYH 27 BYH HAD HAD H 0 1 N N N 15.111 -4.215 35.018 -6.156 -1.556 -3.037 HAD BYH 28 BYH HAE HAE H 0 1 N N N 12.896 -12.903 33.532 5.333 -3.787 -0.263 HAE BYH 29 BYH HAF HAF H 0 1 N N N 11.977 -12.655 31.229 3.619 -3.968 1.491 HAF BYH 30 BYH HAG HAG H 0 1 N N N 15.638 -4.068 30.690 -6.921 0.115 0.813 HAG BYH 31 BYH HAH HAH H 0 1 N N N 12.786 -5.095 34.730 -3.738 -1.294 -2.699 HAH BYH 32 BYH HAI HAI H 0 1 N N N 12.490 -11.142 35.260 5.589 -1.697 -1.536 HAI BYH 33 BYH HAJ HAJ H 0 1 N N N 10.624 -10.653 30.605 2.152 -2.057 1.991 HAJ BYH 34 BYH HAK HAK H 0 1 N N N 8.190 -6.463 30.439 -0.155 0.984 -0.134 HAK BYH 35 BYH HAKA HAKA H 0 0 N N N 9.236 -6.015 31.829 -0.080 -0.642 0.586 HAKA BYH 36 BYH HAL HAL H 0 1 N N N 8.373 -8.544 31.284 1.311 1.851 1.668 HAL BYH 37 BYH HALA HALA H 0 0 N N N 9.984 -8.516 30.405 1.386 0.225 2.388 HALA BYH 38 BYH HNAM HNAM H 0 0 N N N 13.225 -4.971 29.371 -4.429 0.818 2.138 HNAM BYH 39 # 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 BYH CAA NAV SING N N 1 BYH SAB CAQ DOUB N N 2 BYH CAC CAD SING Y N 3 BYH CAC CAG DOUB Y N 4 BYH CAD CAH DOUB Y N 5 BYH CAE CAF SING Y N 6 BYH CAE CAI DOUB Y N 7 BYH CAF CAJ DOUB Y N 8 BYH CAG CAR SING Y N 9 BYH CAH CAS SING Y N 10 BYH CAI CAT SING Y N 11 BYH CAJ CAU SING Y N 12 BYH CAK CAL SING N N 13 BYH CAK SAO SING N N 14 BYH CAL NAW SING N N 15 BYH NAM CAP SING Y N 16 BYH NAM CAR SING Y N 17 BYH NAN CAP DOUB Y N 18 BYH NAN CAS SING Y N 19 BYH SAO CAP SING N N 20 BYH CAQ NAV SING N N 21 BYH CAQ NAW SING N N 22 BYH CAR CAS DOUB Y N 23 BYH CAT CAU DOUB Y N 24 BYH CAT NAV SING N N 25 BYH CAU NAW SING N N 26 BYH CAA HAA SING N N 27 BYH CAA HAAA SING N N 28 BYH CAA HAAB SING N N 29 BYH CAC HAC SING N N 30 BYH CAD HAD SING N N 31 BYH CAE HAE SING N N 32 BYH CAF HAF SING N N 33 BYH CAG HAG SING N N 34 BYH CAH HAH SING N N 35 BYH CAI HAI SING N N 36 BYH CAJ HAJ SING N N 37 BYH CAK HAK SING N N 38 BYH CAK HAKA SING N N 39 BYH CAL HAL SING N N 40 BYH CAL HALA SING N N 41 BYH NAM HNAM SING N N 42 # 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 BYH SMILES ACDLabs 12.01 "S=C2N(c1ccccc1N2CCSc4nc3ccccc3n4)C" BYH SMILES_CANONICAL CACTVS 3.370 "CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14" BYH SMILES CACTVS 3.370 "CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14" BYH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3" BYH SMILES "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3" BYH InChI InChI 1.03 "InChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)" BYH InChIKey InChI 1.03 KDPSGIFCBZTBEZ-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 BYH "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione" BYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-benzimidazole-2-thione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BYH "Create component" 2010-11-09 PDBJ BYH "Modify aromatic_flag" 2011-06-04 RCSB BYH "Modify descriptor" 2011-06-04 RCSB #