data_1NB
# 
_chem_comp.id                                    1NB 
_chem_comp.name                                  2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GR143783 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        168.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1NB 
_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        1BRU 
_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 
1NB C7   C7   C 0 1 N N R 23.543 47.997 16.605 -0.117 0.056  -0.708 C7   1NB 1  
1NB C8   C8   C 0 1 N N R 22.804 47.553 17.883 0.293  -0.413 0.688  C8   1NB 2  
1NB C9   C9   C 0 1 N N N 21.308 47.386 17.676 1.761  -0.014 0.984  C9   1NB 3  
1NB C17  C17  C 0 1 N N N 23.699 49.612 14.640 0.366  -0.154 -3.131 C17  1NB 4  
1NB O5   O5   O 0 1 N N N 25.738 47.595 15.941 -2.369 0.551  -1.190 O5   1NB 5  
1NB O4   O4   O 0 1 N N N 24.051 46.355 19.716 -1.609 -0.500 2.205  O4   1NB 6  
1NB C26  C26  C 0 1 N N N 20.900 46.436 18.805 1.805  0.002  2.533  C26  1NB 7  
1NB C29  C29  C 0 1 N N S 23.284 46.196 18.510 -0.523 0.320  1.771  C29  1NB 8  
1NB C27  C27  C 0 1 N N N 23.089 49.332 16.008 0.771  -0.618 -1.755 C27  1NB 9  
1NB C28  C28  C 0 1 N N N 22.023 45.410 18.862 0.437  0.584  2.944  C28  1NB 10 
1NB C19  C19  C 0 1 N N N 22.971 50.048 13.600 1.232  0.463  -3.895 C19  1NB 11 
1NB C30  C30  C 0 1 N N N 25.043 47.998 16.836 -1.557 -0.311 -0.959 C30  1NB 12 
1NB H7   H7   H 0 1 N N N 23.266 47.237 15.836 -0.001 1.138  -0.776 H7   1NB 13 
1NB H8   H8   H 0 1 N N N 23.048 48.392 18.575 0.165  -1.492 0.779  H8   1NB 14 
1NB H91  1H9  H 0 1 N N N 20.735 48.342 17.645 1.981  0.973  0.581  H91  1NB 15 
1NB H92  2H9  H 0 1 N N N 21.016 47.044 16.655 2.452  -0.758 0.586  H92  1NB 16 
1NB H17  H17  H 0 1 N N N 24.763 49.487 14.379 -0.637 -0.332 -3.487 H17  1NB 17 
1NB HO4  HO4  H 0 1 N N N 24.341 45.533 20.095 -2.081 -0.003 2.887  HO4  1NB 18 
1NB H261 1H26 H 0 0 N N N 20.697 46.943 19.776 2.614  0.643  2.884  H261 1NB 19 
1NB H262 2H26 H 0 0 N N N 19.884 45.993 18.682 1.922  -1.009 2.922  H262 1NB 20 
1NB H29  H29  H 0 1 N N N 23.945 45.687 17.769 -0.902 1.263  1.378  H29  1NB 21 
1NB H271 1H27 H 0 0 N N N 21.976 49.391 15.967 1.812  -0.351 -1.574 H271 1NB 22 
1NB H272 2H27 H 0 0 N N N 23.290 50.172 16.712 0.655  -1.699 -1.687 H272 1NB 23 
1NB H281 1H28 H 0 0 N N N 22.086 44.860 19.829 0.525  1.656  3.119  H281 1NB 24 
1NB H282 2H28 H 0 0 N N N 21.852 44.514 18.219 0.074  0.087  3.843  H282 1NB 25 
1NB H191 1H19 H 0 0 N N N 21.906 50.172 13.860 0.942  0.795  -4.881 H191 1NB 26 
1NB H192 2H19 H 0 0 N N N 23.412 50.250 12.609 2.236  0.641  -3.539 H192 1NB 27 
1NB H30  H30  H 0 1 N N N 25.658 48.307 17.697 -1.862 -1.346 -0.932 H30  1NB 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 
1NB C7  C8   SING N N 1  
1NB C7  C27  SING N N 2  
1NB C7  C30  SING N N 3  
1NB C7  H7   SING N N 4  
1NB C8  C9   SING N N 5  
1NB C8  C29  SING N N 6  
1NB C8  H8   SING N N 7  
1NB C9  C26  SING N N 8  
1NB C9  H91  SING N N 9  
1NB C9  H92  SING N N 10 
1NB C17 C27  SING N N 11 
1NB C17 C19  DOUB N N 12 
1NB C17 H17  SING N N 13 
1NB O5  C30  DOUB N N 14 
1NB O4  C29  SING N N 15 
1NB O4  HO4  SING N N 16 
1NB C26 C28  SING N N 17 
1NB C26 H261 SING N N 18 
1NB C26 H262 SING N N 19 
1NB C29 C28  SING N N 20 
1NB C29 H29  SING N N 21 
1NB C27 H271 SING N N 22 
1NB C27 H272 SING N N 23 
1NB C28 H281 SING N N 24 
1NB C28 H282 SING N N 25 
1NB C19 H191 SING N N 26 
1NB C19 H192 SING N N 27 
1NB C30 H30  SING N N 28 
# 
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 
1NB SMILES           ACDLabs              10.04 O=CC(C/C=C)C1CCCC1O                                                                 
1NB InChI            InChI                1.02b InChI=1/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1 
1NB InChIKey         InChI                1.02b NEWBFDLFXDTFGD-AEJSXWLSBY                                                           
1NB SMILES_CANONICAL CACTVS               3.341 O[C@H]1CCC[C@@H]1[C@@H](CC=C)C=O                                                    
1NB SMILES           CACTVS               3.341 O[CH]1CCC[CH]1[CH](CC=C)C=O                                                         
1NB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CC[C@@H](C=O)[C@H]1CCC[C@@H]1O                                                    
1NB SMILES           "OpenEye OEToolkits" 1.5.0 C=CCC(C=O)C1CCCC1O                                                                  
# 
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 
1NB "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal 
1NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal 
# 
