data_T5D # _chem_comp.id T5D _chem_comp.name "[1-(pyridin-2-yl)cyclopentyl]methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 177.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T5D _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 5RF0 _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 T5D C4 C1 C 0 1 Y N N 6.156 9.206 12.332 3.304 0.465 0.243 C4 T5D 1 T5D C5 C2 C 0 1 Y N N 5.835 10.455 11.811 2.701 -0.587 0.916 C5 T5D 2 T5D C6 C3 C 0 1 Y N N 4.918 10.551 10.779 1.337 -0.775 0.761 C6 T5D 3 T5D C7 C4 C 0 1 N N N 3.888 10.403 8.005 -1.533 -0.304 1.142 C7 T5D 4 T5D C8 C5 C 0 1 N N N 3.392 9.827 6.677 -2.888 0.433 1.006 C8 T5D 5 T5D C10 C6 C 0 1 N N N 3.175 8.132 8.398 -1.484 1.151 -0.854 C10 T5D 6 T5D N N1 N 0 1 Y N N 4.620 8.121 10.782 1.233 1.076 -0.679 N T5D 7 T5D C C7 C 0 1 N N N 1.989 9.986 9.617 -1.123 -1.323 -1.123 C T5D 8 T5D O O1 O 0 1 N N N 1.647 9.286 10.773 -0.536 -2.485 -0.534 O T5D 9 T5D C1 C8 C 0 1 N N N 3.353 9.485 9.111 -0.857 -0.109 -0.231 C1 T5D 10 T5D C2 C9 C 0 1 Y N N 4.327 9.371 10.266 0.627 0.086 -0.054 C2 T5D 11 T5D C3 C10 C 0 1 Y N N 5.525 8.069 11.797 2.528 1.288 -0.551 C3 T5D 12 T5D C9 C11 C 0 1 N N N 2.700 8.511 6.996 -2.518 1.677 0.162 C9 T5D 13 T5D H4 H1 H 0 1 N N N 6.876 9.111 13.132 4.365 0.641 0.341 H4 T5D 14 T5D H5 H2 H 0 1 N N N 6.299 11.345 12.210 3.282 -1.245 1.546 H5 T5D 15 T5D H6 H3 H 0 1 N N N 4.656 11.515 10.369 0.835 -1.585 1.270 H6 T5D 16 T5D H7 H4 H 0 1 N N N 3.504 11.425 8.142 -0.931 0.147 1.931 H7 T5D 17 T5D H8 H5 H 0 1 N N N 4.988 10.419 8.024 -1.692 -1.363 1.344 H8 T5D 18 T5D H9 H6 H 0 1 N N N 2.683 10.522 6.205 -3.615 -0.188 0.481 H9 T5D 19 T5D H10 H7 H 0 1 N N N 4.241 9.653 6.000 -3.267 0.729 1.985 H10 T5D 20 T5D H14 H8 H 0 1 N N N 2.423 7.515 8.912 -0.715 1.903 -1.028 H14 T5D 21 T5D H13 H9 H 0 1 N N N 4.129 7.586 8.353 -1.977 0.897 -1.793 H13 T5D 22 T5D H2 H10 H 0 1 N N N 1.225 9.817 8.844 -0.685 -1.154 -2.107 H2 T5D 23 T5D H1 H11 H 0 1 N N N 2.052 11.061 9.842 -2.198 -1.470 -1.225 H1 T5D 24 T5D H H12 H 0 1 N N N 0.805 9.591 11.091 -0.666 -3.294 -1.047 H T5D 25 T5D H3 H13 H 0 1 N N N 5.772 7.104 12.214 2.990 2.110 -1.078 H3 T5D 26 T5D H11 H14 H 0 1 N N N 1.607 8.637 6.981 -3.397 2.063 -0.354 H11 T5D 27 T5D H12 H15 H 0 1 N N N 2.990 7.738 6.269 -2.075 2.448 0.792 H12 T5D 28 # # 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 T5D C O SING N N 1 T5D C1 C SING N N 2 T5D C2 C1 SING N N 3 T5D C2 N DOUB Y N 4 T5D N C3 SING Y N 5 T5D C3 C4 DOUB Y N 6 T5D C4 C5 SING Y N 7 T5D C5 C6 DOUB Y N 8 T5D C6 C2 SING Y N 9 T5D C1 C7 SING N N 10 T5D C7 C8 SING N N 11 T5D C8 C9 SING N N 12 T5D C9 C10 SING N N 13 T5D C10 C1 SING N N 14 T5D C4 H4 SING N N 15 T5D C5 H5 SING N N 16 T5D C6 H6 SING N N 17 T5D C7 H7 SING N N 18 T5D C7 H8 SING N N 19 T5D C8 H9 SING N N 20 T5D C8 H10 SING N N 21 T5D C10 H14 SING N N 22 T5D C10 H13 SING N N 23 T5D C H2 SING N N 24 T5D C H1 SING N N 25 T5D O H SING N N 26 T5D C3 H3 SING N N 27 T5D C9 H11 SING N N 28 T5D C9 H12 SING N N 29 # # 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 T5D SMILES ACDLabs 12.01 "c1ccc(nc1)C2(CCCC2)CO" T5D InChI InChI 1.03 "InChI=1S/C11H15NO/c13-9-11(6-2-3-7-11)10-5-1-4-8-12-10/h1,4-5,8,13H,2-3,6-7,9H2" T5D InChIKey InChI 1.03 NQXVUFAYASZGFN-UHFFFAOYSA-N T5D SMILES_CANONICAL CACTVS 3.385 "OCC1(CCCC1)c2ccccn2" T5D SMILES CACTVS 3.385 "OCC1(CCCC1)c2ccccn2" T5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2(CCCC2)CO" T5D SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2(CCCC2)CO" # # 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 T5D "SYSTEMATIC NAME" ACDLabs 12.01 "[1-(pyridin-2-yl)cyclopentyl]methanol" T5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1-pyridin-2-ylcyclopentyl)methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T5D "Create component" 2020-03-16 RCSB T5D "Initial release" 2020-03-25 RCSB ##