data_ZYI # _chem_comp.id ZYI _chem_comp.name "N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-25 _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 278.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYI _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 3PDC _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 ZYI N1 N1 N 0 1 Y N N 34.163 12.212 41.564 1.371 -1.536 -0.231 N1 ZYI 1 ZYI C2 C2 C 0 1 Y N N 35.279 12.232 42.256 0.270 -0.863 -0.021 C2 ZYI 2 ZYI O3 O3 O 0 1 Y N N 35.176 11.630 43.477 0.557 0.424 0.240 O3 ZYI 3 ZYI C4 C4 C 0 1 Y N N 33.908 11.198 43.537 1.901 0.574 0.194 C4 ZYI 4 ZYI C5 C5 C 0 1 Y N N 33.294 10.517 44.581 2.752 1.652 0.377 C5 ZYI 5 ZYI C6 C6 C 0 1 Y N N 31.939 10.177 44.388 4.116 1.479 0.261 C6 ZYI 6 ZYI C7 C7 C 0 1 Y N N 31.273 10.522 43.225 4.644 0.231 -0.040 C7 ZYI 7 ZYI CL8 CL8 CL 0 0 N N N 29.594 10.109 43.037 6.363 0.032 -0.183 CL8 ZYI 8 ZYI C9 C9 C 0 1 Y N N 31.938 11.212 42.201 3.811 -0.852 -0.226 C9 ZYI 9 ZYI C10 C10 C 0 1 Y N N 33.285 11.558 42.379 2.430 -0.690 -0.110 C10 ZYI 10 ZYI N11 N11 N 0 1 N N N 36.481 12.793 41.841 -1.005 -1.397 -0.063 N11 ZYI 11 ZYI C12 C12 C 0 1 N N N 36.563 14.152 41.491 -2.073 -0.609 0.170 C12 ZYI 12 ZYI C13 C13 C 0 1 N N N 38.012 14.608 41.378 -3.463 -1.191 0.124 C13 ZYI 13 ZYI C14 C14 C 0 1 N N N 38.176 15.984 40.768 -4.486 -0.093 0.422 C14 ZYI 14 ZYI C15 C15 C 0 1 N N N 37.695 16.079 39.331 -5.912 -0.680 0.459 C15 ZYI 15 ZYI C16 C16 C 0 1 N N N 38.883 15.596 38.502 -6.836 0.370 -0.183 C16 ZYI 16 ZYI C17 C17 C 0 1 N N N 40.129 15.838 39.357 -5.939 1.558 -0.588 C17 ZYI 17 ZYI C18 C18 C 0 1 N N N 39.626 16.451 40.660 -4.526 0.937 -0.734 C18 ZYI 18 ZYI O19 O19 O 0 1 N N N 35.607 14.923 41.294 -1.917 0.568 0.416 O19 ZYI 19 ZYI H5 H5 H 0 1 N N N 33.824 10.263 45.487 2.349 2.626 0.611 H5 ZYI 20 ZYI H6 H6 H 0 1 N N N 31.412 9.638 45.161 4.778 2.320 0.404 H6 ZYI 21 ZYI H9 H9 H 0 1 N N N 31.421 11.473 41.290 4.226 -1.821 -0.459 H9 ZYI 22 ZYI HN11 HN11 H 0 0 N N N 37.300 12.221 41.791 -1.130 -2.339 -0.259 HN11 ZYI 23 ZYI H13 H13 H 0 1 N N N 38.441 14.631 42.390 -3.651 -1.605 -0.866 H13 ZYI 24 ZYI H13A H13A H 0 0 N N N 38.547 13.888 40.742 -3.550 -1.981 0.871 H13A ZYI 25 ZYI H14 H14 H 0 1 N N N 37.582 16.596 41.463 -4.251 0.400 1.365 H14 ZYI 26 ZYI H15 H15 H 0 1 N N N 36.810 15.447 39.165 -5.949 -1.608 -0.111 H15 ZYI 27 ZYI H15A H15A H 0 0 N N N 37.421 17.112 39.070 -6.213 -0.863 1.490 H15A ZYI 28 ZYI H16 H16 H 0 1 N N N 38.779 14.527 38.265 -7.321 -0.049 -1.064 H16 ZYI 29 ZYI H16A H16A H 0 0 N N N 38.948 16.156 37.557 -7.586 0.697 0.537 H16A ZYI 30 ZYI H17 H17 H 0 1 N N N 40.658 14.893 39.550 -6.271 1.980 -1.536 H17 ZYI 31 ZYI H17A H17A H 0 0 N N N 40.823 16.522 38.848 -5.940 2.320 0.192 H17A ZYI 32 ZYI H18 H18 H 0 1 N N N 39.689 17.549 40.632 -3.755 1.697 -0.605 H18 ZYI 33 ZYI H18A H18A H 0 0 N N N 40.220 16.103 41.518 -4.421 0.438 -1.697 H18A ZYI 34 # 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 ZYI N1 C2 DOUB Y N 1 ZYI N1 C10 SING Y N 2 ZYI N11 C2 SING N N 3 ZYI C2 O3 SING Y N 4 ZYI O3 C4 SING Y N 5 ZYI C10 C4 DOUB Y N 6 ZYI C4 C5 SING Y N 7 ZYI C6 C5 DOUB Y N 8 ZYI C5 H5 SING N N 9 ZYI C7 C6 SING Y N 10 ZYI C6 H6 SING N N 11 ZYI C9 C7 DOUB Y N 12 ZYI CL8 C7 SING N N 13 ZYI C9 C10 SING Y N 14 ZYI C9 H9 SING N N 15 ZYI C12 N11 SING N N 16 ZYI N11 HN11 SING N N 17 ZYI O19 C12 DOUB N N 18 ZYI C13 C12 SING N N 19 ZYI C14 C13 SING N N 20 ZYI C13 H13 SING N N 21 ZYI C13 H13A SING N N 22 ZYI C15 C14 SING N N 23 ZYI C18 C14 SING N N 24 ZYI C14 H14 SING N N 25 ZYI C16 C15 SING N N 26 ZYI C15 H15 SING N N 27 ZYI C15 H15A SING N N 28 ZYI C16 C17 SING N N 29 ZYI C16 H16 SING N N 30 ZYI C16 H16A SING N N 31 ZYI C17 C18 SING N N 32 ZYI C17 H17 SING N N 33 ZYI C17 H17A SING N N 34 ZYI C18 H18 SING N N 35 ZYI C18 H18A SING N N 36 # 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 ZYI SMILES ACDLabs 12.01 "Clc1cc2nc(oc2cc1)NC(=O)CC3CCCC3" ZYI SMILES_CANONICAL CACTVS 3.370 "Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1" ZYI SMILES CACTVS 3.370 "Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1" ZYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)nc(o2)NC(=O)CC3CCCC3" ZYI SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)nc(o2)NC(=O)CC3CCCC3" ZYI InChI InChI 1.03 "InChI=1S/C14H15ClN2O2/c15-10-5-6-12-11(8-10)16-14(19-12)17-13(18)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,16,17,18)" ZYI InChIKey InChI 1.03 QXFNONNLQZPIAQ-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 ZYI "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide" ZYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZYI "Create component" 2010-10-25 RCSB ZYI "Modify aromatic_flag" 2011-06-04 RCSB ZYI "Modify descriptor" 2011-06-04 RCSB #