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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C8H15NO2/c10-8(9-11)6-5-7-3-1-2-4-7/h7,11H,1-6H2,(H,9,10)/f/h9H 
3YP InChIKey         InChI                1.02b PCDWXHSMVLWAMG-BGGKNDAXCT                                               
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                                                      
# 
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 
# 
