data_2XH # _chem_comp.id 2XH _chem_comp.name naphthalene-1-thiol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-07 _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 160.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XH _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 4Q01 _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 2XH C14 C14 C 0 1 Y N N 10.225 -2.491 -19.419 1.912 -1.830 0.009 C14 2XH 1 2XH C5 C5 C 0 1 Y N N 11.474 -1.900 -19.593 2.853 -0.802 -0.003 C5 2XH 2 2XH C6 C6 C 0 1 Y N N 11.991 -1.740 -20.869 2.465 0.502 -0.011 C6 2XH 3 2XH C11 C11 C 0 1 Y N N 11.257 -2.219 -21.982 1.096 0.821 -0.006 C11 2XH 4 2XH C7 C7 C 0 1 Y N N 11.811 -2.069 -23.284 0.659 2.157 -0.009 C7 2XH 5 2XH C8 C8 C 0 1 Y N N 11.112 -2.528 -24.393 -0.673 2.438 0.000 C8 2XH 6 2XH C9 C9 C 0 1 Y N N 9.868 -3.139 -24.216 -1.622 1.420 0.012 C9 2XH 7 2XH C10 C10 C 0 1 Y N N 9.331 -3.287 -22.933 -1.235 0.095 0.016 C10 2XH 8 2XH C12 C12 C 0 1 Y N N 10.046 -2.819 -21.797 0.140 -0.225 0.006 C12 2XH 9 2XH C13 C13 C 0 1 Y N N 9.501 -2.948 -20.485 0.577 -1.558 0.008 C13 2XH 10 2XH SAH SAH S 0 1 N N N 7.772 -4.083 -22.693 -2.446 -1.184 0.032 SAH 2XH 11 2XH H1 H1 H 0 1 N N N 9.820 -2.590 -18.423 2.246 -2.857 0.015 H1 2XH 12 2XH H2 H2 H 0 1 N N N 12.039 -1.567 -18.735 3.905 -1.045 -0.007 H2 2XH 13 2XH H3 H3 H 0 1 N N N 12.945 -1.255 -21.013 3.205 1.289 -0.020 H3 2XH 14 2XH H4 H4 H 0 1 N N N 12.775 -1.598 -23.410 1.381 2.961 -0.018 H4 2XH 15 2XH H5 H5 H 0 1 N N N 11.527 -2.414 -25.384 -0.999 3.467 -0.002 H5 2XH 16 2XH H6 H6 H 0 1 N N N 9.319 -3.499 -25.074 -2.672 1.669 0.019 H6 2XH 17 2XH H7 H7 H 0 1 N N N 8.531 -3.400 -20.336 -0.141 -2.365 0.017 H7 2XH 18 2XH H8 H8 H 0 1 N N N 7.633 -4.021 -21.402 -2.665 -1.411 -1.276 H8 2XH 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 2XH C8 C9 DOUB Y N 1 2XH C8 C7 SING Y N 2 2XH C9 C10 SING Y N 3 2XH C7 C11 DOUB Y N 4 2XH C10 SAH SING N N 5 2XH C10 C12 DOUB Y N 6 2XH C11 C12 SING Y N 7 2XH C11 C6 SING Y N 8 2XH C12 C13 SING Y N 9 2XH C6 C5 DOUB Y N 10 2XH C13 C14 DOUB Y N 11 2XH C5 C14 SING Y N 12 2XH C14 H1 SING N N 13 2XH C5 H2 SING N N 14 2XH C6 H3 SING N N 15 2XH C7 H4 SING N N 16 2XH C8 H5 SING N N 17 2XH C9 H6 SING N N 18 2XH C13 H7 SING N N 19 2XH SAH H8 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 2XH SMILES ACDLabs 12.01 Sc2cccc1ccccc12 2XH InChI InChI 1.03 "InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" 2XH InChIKey InChI 1.03 SEXOVMIIVBKGGM-UHFFFAOYSA-N 2XH SMILES_CANONICAL CACTVS 3.385 Sc1cccc2ccccc12 2XH SMILES CACTVS 3.385 Sc1cccc2ccccc12 2XH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2S" 2XH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2S" # 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 2XH "SYSTEMATIC NAME" ACDLabs 12.01 naphthalene-1-thiol 2XH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 naphthalene-1-thiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XH "Create component" 2014-04-07 RCSB 2XH "Initial release" 2014-09-10 RCSB #