data_3YP # _chem_comp.id 3YP _chem_comp.name 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C8 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-24 _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 157.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZZ3 _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 3YP CAF CAF C 0 1 N N N -5.534 -11.838 38.652 -2.739 -1.106 -0.467 CAF 3YP 1 3YP CAC CAC C 0 1 N N N -5.513 -10.475 37.963 -3.780 -0.518 0.509 CAC 3YP 2 3YP CAD CAD C 0 1 N N N -4.078 -10.043 38.276 -3.601 1.015 0.377 CAD 3YP 3 3YP CAG CAG C 0 1 N N N -3.962 -10.336 39.780 -2.067 1.168 0.228 CAG 3YP 4 3YP CAK CAK C 0 1 N N N -4.855 -11.567 40.021 -1.650 -0.034 -0.645 CAK 3YP 5 3YP CAH CAH C 0 1 N N N -3.939 -12.712 40.486 -0.298 -0.577 -0.178 CAH 3YP 6 3YP CAE CAE C 0 1 N N N -4.562 -14.077 40.718 0.795 0.451 -0.476 CAE 3YP 7 3YP CAJ CAJ C 0 1 N N N -4.029 -14.544 42.026 2.127 -0.085 -0.016 CAJ 3YP 8 3YP OAA OAA O 0 1 N N N -2.860 -14.820 42.238 2.194 -1.181 0.500 OAA 3YP 9 3YP NAI NAI N 0 1 N N N -4.730 -14.348 42.902 3.242 0.654 -0.177 NAI 3YP 10 3YP OAB OAB O 0 1 N N N -4.407 -14.612 44.153 4.493 0.151 0.255 OAB 3YP 11 3YP HAF1 1HAF H 0 0 N N N -5.067 -12.660 38.061 -3.209 -1.325 -1.426 HAF1 3YP 12 3YP HAF2 2HAF H 0 0 N N N -6.545 -12.303 38.723 -2.305 -2.013 -0.047 HAF2 3YP 13 3YP HAC1 1HAC H 0 0 N N N -6.314 -9.762 38.270 -4.788 -0.811 0.214 HAC1 3YP 14 3YP HAC2 2HAC H 0 0 N N N -5.798 -10.470 36.885 -3.572 -0.841 1.529 HAC2 3YP 15 3YP HAD1 1HAD H 0 0 N N N -3.829 -8.997 37.982 -4.115 1.389 -0.508 HAD1 3YP 16 3YP HAD2 2HAD H 0 0 N N N -3.295 -10.523 37.643 -3.954 1.523 1.274 HAD2 3YP 17 3YP HAG1 1HAG H 0 0 N N N -4.211 -9.464 40.429 -1.582 1.118 1.203 HAG1 3YP 18 3YP HAG2 2HAG H 0 0 N N N -2.913 -10.464 40.134 -1.824 2.105 -0.272 HAG2 3YP 19 3YP HAK HAK H 0 1 N N N -5.639 -11.440 40.804 -1.590 0.267 -1.691 HAK 3YP 20 3YP HAH1 1HAH H 0 0 N N N -3.399 -12.396 41.409 -0.078 -1.505 -0.705 HAH1 3YP 21 3YP HAH2 2HAH H 0 0 N N N -3.091 -12.815 39.769 -0.335 -0.769 0.894 HAH2 3YP 22 3YP HAE1 1HAE H 0 0 N N N -4.390 -14.795 39.883 0.575 1.379 0.051 HAE1 3YP 23 3YP HAE2 2HAE H 0 0 N N N -5.676 -14.075 40.664 0.832 0.642 -1.548 HAE2 3YP 24 3YP HAI HAI H 0 1 N N N -5.612 -13.952 42.579 3.188 1.530 -0.589 HAI 3YP 25 3YP HAB HAB H 0 1 N N N -4.992 -14.448 44.884 5.153 0.828 0.050 HAB 3YP 26 # 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 3YP CAF CAC SING N N 1 3YP CAF CAK SING N N 2 3YP CAF HAF1 SING N N 3 3YP CAF HAF2 SING N N 4 3YP CAC CAD SING N N 5 3YP CAC HAC1 SING N N 6 3YP CAC HAC2 SING N N 7 3YP CAD CAG SING N N 8 3YP CAD HAD1 SING N N 9 3YP CAD HAD2 SING N N 10 3YP CAG CAK SING N N 11 3YP CAG HAG1 SING N N 12 3YP CAG HAG2 SING N N 13 3YP CAK CAH SING N N 14 3YP CAK HAK SING N N 15 3YP CAH CAE SING N N 16 3YP CAH HAH1 SING N N 17 3YP CAH HAH2 SING N N 18 3YP CAE CAJ SING N N 19 3YP CAE HAE1 SING N N 20 3YP CAE HAE2 SING N N 21 3YP CAJ OAA DOUB N N 22 3YP CAJ NAI SING N N 23 3YP NAI OAB SING N N 24 3YP NAI HAI SING N N 25 3YP OAB HAB SING N N 26 # 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 3YP SMILES ACDLabs 10.04 "O=C(NO)CCC1CCCC1" 3YP SMILES_CANONICAL CACTVS 3.341 "ONC(=O)CCC1CCCC1" 3YP SMILES CACTVS 3.341 "ONC(=O)CCC1CCCC1" 3YP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)CCC(=O)NO" 3YP SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)CCC(=O)NO" 3YP InChI InChI 1.03 "InChI=1S/C8H15NO2/c10-8(9-11)6-5-7-3-1-2-4-7/h7,11H,1-6H2,(H,9,10)" 3YP InChIKey InChI 1.03 PCDWXHSMVLWAMG-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 3YP "SYSTEMATIC NAME" ACDLabs 10.04 3-cyclopentyl-N-hydroxypropanamide 3YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-cyclopentyl-N-hydroxy-propanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3YP "Create component" 2005-06-24 RCSB 3YP "Modify descriptor" 2011-06-04 RCSB #