data_2HT # _chem_comp.id 2HT _chem_comp.name 3-methylbenzonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-19 _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 117.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HT _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 3F88 _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 2HT C24 C24 C 0 1 Y N N 30.372 101.085 16.672 1.458 0.483 -0.002 C24 2HT 1 2HT C26 C26 C 0 1 Y N N 30.506 101.110 14.278 0.755 -1.812 0.000 C26 2HT 2 2HT C28 C28 C 0 1 Y N N 30.677 103.160 15.505 -0.883 -0.054 -0.003 C28 2HT 3 2HT N30 N30 N 0 1 N N N 31.056 105.554 15.458 -3.338 0.698 0.001 N30 2HT 4 2HT C29 C29 C 0 1 N N N 30.852 104.419 15.496 -2.252 0.365 -0.001 C29 2HT 5 2HT C27 C27 C 0 1 Y N N 30.658 102.483 14.303 -0.566 -1.415 0.003 C27 2HT 6 2HT C25 C25 C 0 1 Y N N 30.360 100.424 15.457 1.765 -0.866 -0.002 C25 2HT 7 2HT C31 C31 C 0 1 Y N N 30.545 102.469 16.691 0.141 0.894 0.001 C31 2HT 8 2HT C23 C23 C 0 1 N N N 30.007 100.334 17.943 2.565 1.506 0.002 C23 2HT 9 2HT H26 H26 H 0 1 N N N 30.502 100.580 13.337 1.001 -2.863 0.005 H26 2HT 10 2HT H27 H27 H 0 1 N N N 30.762 103.029 13.377 -1.354 -2.154 0.005 H27 2HT 11 2HT H25 H25 H 0 1 N N N 30.234 99.352 15.436 2.798 -1.182 -0.004 H25 2HT 12 2HT H31 H31 H 0 1 N N N 30.575 102.998 17.632 -0.097 1.948 0.005 H31 2HT 13 2HT H23 H23 H 0 1 N N N 29.919 99.260 17.722 2.833 1.748 1.030 H23 2HT 14 2HT H23A H23A H 0 0 N N N 30.791 100.490 18.699 3.436 1.101 -0.514 H23A 2HT 15 2HT H23B H23B H 0 0 N N N 29.047 100.709 18.327 2.228 2.408 -0.508 H23B 2HT 16 # 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 2HT C25 C24 DOUB Y N 1 2HT C24 C31 SING Y N 2 2HT C24 C23 SING N N 3 2HT C26 C27 DOUB Y N 4 2HT C26 C25 SING Y N 5 2HT C26 H26 SING N N 6 2HT C27 C28 SING Y N 7 2HT C29 C28 SING N N 8 2HT C28 C31 DOUB Y N 9 2HT N30 C29 TRIP N N 10 2HT C27 H27 SING N N 11 2HT C25 H25 SING N N 12 2HT C31 H31 SING N N 13 2HT C23 H23 SING N N 14 2HT C23 H23A SING N N 15 2HT C23 H23B SING N N 16 # 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 2HT SMILES ACDLabs 10.04 "N#Cc1cccc(c1)C" 2HT SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(c1)C#N" 2HT SMILES CACTVS 3.341 "Cc1cccc(c1)C#N" 2HT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)C#N" 2HT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)C#N" 2HT InChI InChI 1.03 "InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3" 2HT InChIKey InChI 1.03 BOHCMQZJWOGWTA-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 2HT "SYSTEMATIC NAME" ACDLabs 10.04 3-methylbenzonitrile 2HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methylbenzonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2HT "Create component" 2008-11-19 RCSB 2HT "Modify aromatic_flag" 2011-06-04 RCSB 2HT "Modify descriptor" 2011-06-04 RCSB #