data_2XO # _chem_comp.id 2XO _chem_comp.name 1H-benzimidazol-2-ylmethanethiol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 164.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XO _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 4PZZ _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 2XO SAH SAH S 0 1 N N N -25.242 -4.327 -8.541 3.429 -0.041 -0.703 SAH 2XO 1 2XO CAI CAI C 0 1 N N N -25.416 -3.008 -7.401 2.498 -0.008 0.853 CAI 2XO 2 2XO CAJ CAJ C 0 1 Y N N -23.123 -0.156 -8.035 -1.000 -0.694 0.159 CAJ 2XO 3 2XO NAK NAK N 0 1 Y N N -23.577 -1.224 -7.262 0.280 -1.061 0.423 NAK 2XO 4 2XO CAL CAL C 0 1 Y N N -24.619 -1.801 -7.900 1.021 0.001 0.554 CAL 2XO 5 2XO NAM NAM N 0 1 Y N N -24.842 -1.126 -9.065 0.267 1.121 0.383 NAM 2XO 6 2XO CAN CAN C 0 1 Y N N -23.922 -0.098 -9.170 -1.025 0.710 0.122 CAN 2XO 7 2XO CAO CAO C 0 1 Y N N -23.686 0.921 -10.169 -2.217 1.374 -0.133 CAO 2XO 8 2XO CAP CAP C 0 1 Y N N -22.638 1.861 -9.991 -3.367 0.649 -0.361 CAP 2XO 9 2XO CAQ CAQ C 0 1 Y N N -21.818 1.800 -8.825 -3.340 -0.739 -0.335 CAQ 2XO 10 2XO CAR CAR C 0 1 Y N N -22.047 0.807 -7.850 -2.180 -1.408 -0.067 CAR 2XO 11 2XO H1 H1 H 0 1 N N N -25.961 -5.259 -7.988 4.709 -0.046 -0.290 H1 2XO 12 2XO H2 H2 H 0 1 N N N -26.478 -2.736 -7.313 2.744 -0.892 1.442 H2 2XO 13 2XO H3 H3 H 0 1 N N N -25.034 -3.319 -6.417 2.760 0.888 1.415 H3 2XO 14 2XO H5 H5 H 0 1 N N N -25.554 -1.340 -9.734 0.581 2.037 0.430 H5 2XO 15 2XO H6 H6 H 0 1 N N N -24.308 0.966 -11.051 -2.243 2.454 -0.154 H6 2XO 16 2XO H7 H7 H 0 1 N N N -22.461 2.622 -10.737 -4.295 1.164 -0.559 H7 2XO 17 2XO H8 H8 H 0 1 N N N -21.021 2.515 -8.689 -4.249 -1.294 -0.515 H8 2XO 18 2XO H9 H9 H 0 1 N N N -21.425 0.761 -6.968 -2.171 -2.488 -0.047 H9 2XO 19 # 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 2XO CAO CAP DOUB Y N 1 2XO CAO CAN SING Y N 2 2XO CAP CAQ SING Y N 3 2XO CAN NAM SING Y N 4 2XO CAN CAJ DOUB Y N 5 2XO NAM CAL SING Y N 6 2XO CAQ CAR DOUB Y N 7 2XO SAH CAI SING N N 8 2XO CAJ CAR SING Y N 9 2XO CAJ NAK SING Y N 10 2XO CAL CAI SING N N 11 2XO CAL NAK DOUB Y N 12 2XO SAH H1 SING N N 13 2XO CAI H2 SING N N 14 2XO CAI H3 SING N N 15 2XO NAM H5 SING N N 16 2XO CAO H6 SING N N 17 2XO CAP H7 SING N N 18 2XO CAQ H8 SING N N 19 2XO CAR H9 SING N N 20 # 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 2XO SMILES ACDLabs 12.01 n2c1ccccc1nc2CS 2XO InChI InChI 1.03 "InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)" 2XO InChIKey InChI 1.03 XGIDEUICZZXBFQ-UHFFFAOYSA-N 2XO SMILES_CANONICAL CACTVS 3.385 "SCc1[nH]c2ccccc2n1" 2XO SMILES CACTVS 3.385 "SCc1[nH]c2ccccc2n1" 2XO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)CS" 2XO SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)CS" # 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 2XO "SYSTEMATIC NAME" ACDLabs 12.01 1H-benzimidazol-2-ylmethanethiol 2XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1H-benzimidazol-2-ylmethanethiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XO "Create component" 2014-04-08 RCSB 2XO "Initial release" 2014-09-10 RCSB #