data_1PL
# 
_chem_comp.id                                    1PL 
_chem_comp.name                                  "(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        234.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PL 
_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        2RDN 
_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 
1PL C10  C10  C 0 1 N N N 24.650 30.967 -0.533 2.396  2.207  -0.517 C10  1PL 1  
1PL C9   C9   C 0 1 N N S 24.662 31.549 0.902  1.211  1.901  0.402  C9   1PL 2  
1PL C11  C11  C 0 1 N N N 23.606 32.640 1.066  0.098  2.956  0.202  C11  1PL 3  
1PL C12  C12  C 0 1 N N N 22.345 31.806 1.319  -1.219 2.144  0.301  C12  1PL 4  
1PL C5   C5   C 0 1 N N R 22.772 30.616 2.220  -0.861 0.815  -0.407 C5   1PL 5  
1PL C4   C4   C 0 1 N N S 24.295 30.532 2.026  0.600  0.558  0.036  C4   1PL 6  
1PL C3   C3   C 0 1 N N N 24.718 29.075 1.753  1.373  -0.236 -1.004 C3   1PL 7  
1PL C2   C2   C 0 1 N N N 25.107 28.478 3.107  2.142  -1.325 -0.236 C2   1PL 8  
1PL C14  C14  C 0 1 N N N 26.179 27.395 2.911  3.619  -0.942 -0.131 C14  1PL 9  
1PL C15  C15  C 0 1 N N N 23.926 27.834 3.842  2.002  -2.667 -0.957 C15  1PL 10 
1PL C1   C1   C 0 1 N N N 25.670 29.696 3.875  1.522  -1.418 1.166  C1   1PL 11 
1PL C8   C8   C 0 1 N N R 24.921 30.963 3.369  0.421  -0.358 1.262  C8   1PL 12 
1PL C7   C7   C 0 1 N N N 23.734 31.285 4.293  -0.945 -0.973 1.104  C7   1PL 13 
1PL C6   C6   C 0 1 N N N 22.582 31.061 3.666  -1.654 -0.319 0.191  C6   1PL 14 
1PL C13  C13  C 0 1 N N N 21.218 31.256 4.321  -3.033 -0.658 -0.189 C13  1PL 15 
1PL O1   O1   O 0 1 N N N 21.169 31.723 5.480  -3.671 0.067  -1.129 O1   1PL 16 
1PL O2   O2   O 0 1 N N N 20.206 30.951 3.665  -3.598 -1.592 0.346  O2   1PL 17 
1PL H101 1H10 H 0 0 N N N 24.647 31.790 -1.263 2.809  3.184  -0.265 H101 1PL 18 
1PL H102 2H10 H 0 0 N N N 25.545 30.346 -0.684 3.163  1.444  -0.387 H102 1PL 19 
1PL H103 3H10 H 0 0 N N N 23.749 30.352 -0.671 2.060  2.211  -1.554 H103 1PL 20 
1PL H9   H9   H 0 1 N N N 25.700 31.897 1.011  1.537  1.894  1.442  H9   1PL 21 
1PL H111 1H11 H 0 0 N N N 23.833 33.317 1.903  0.141  3.710  0.988  H111 1PL 22 
1PL H112 2H11 H 0 0 N N N 23.527 33.318 0.203  0.186  3.422  -0.780 H112 1PL 23 
1PL H121 1H12 H 0 0 N N N 21.578 32.413 1.823  -1.486 1.967  1.342  H121 1PL 24 
1PL H122 2H12 H 0 0 N N N 21.911 31.449 0.373  -2.027 2.655  -0.224 H122 1PL 25 
1PL H5   H5   H 0 1 N N N 22.226 29.688 1.996  -0.975 0.877  -1.489 H5   1PL 26 
1PL H31  1H3  H 0 1 N N N 23.887 28.509 1.307  0.684  -0.694 -1.713 H31  1PL 27 
1PL H32  2H3  H 0 1 N N N 25.557 29.031 1.043  2.072  0.416  -1.529 H32  1PL 28 
1PL H141 1H14 H 0 0 N N N 26.435 27.321 1.844  3.713  0.005  0.399  H141 1PL 29 
1PL H142 2H14 H 0 0 N N N 27.078 27.661 3.486  4.157  -1.718 0.414  H142 1PL 30 
1PL H143 3H14 H 0 0 N N N 25.791 26.428 3.263  4.041  -0.842 -1.131 H143 1PL 31 
1PL H151 1H15 H 0 0 N N N 24.191 27.680 4.898  2.409  -2.582 -1.965 H151 1PL 32 
1PL H152 2H15 H 0 0 N N N 23.049 28.495 3.777  2.549  -3.433 -0.408 H152 1PL 33 
1PL H153 3H15 H 0 0 N N N 23.690 26.865 3.378  0.948  -2.941 -1.013 H153 1PL 34 
1PL H11  1H1  H 0 1 N N N 25.508 29.568 4.955  1.094  -2.410 1.315  H11  1PL 35 
1PL H12  2H1  H 0 1 N N N 26.752 29.794 3.700  2.286  -1.229 1.920  H12  1PL 36 
1PL H8   H8   H 0 1 N N N 25.601 31.826 3.315  0.505  0.209  2.189  H8   1PL 37 
1PL H7   H7   H 0 1 N N N 23.823 31.643 5.308  -1.300 -1.829 1.658  H7   1PL 38 
1PL HO1  HO1  H 0 1 N N N 20.262 31.798 5.754  -4.577 -0.194 -1.345 HO1  1PL 39 
# 
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 
1PL C10 C9   SING N N 1  
1PL C9  C11  SING N N 2  
1PL C9  C4   SING N N 3  
1PL C11 C12  SING N N 4  
1PL C12 C5   SING N N 5  
1PL C3  C4   SING N N 6  
1PL C3  C2   SING N N 7  
1PL C4  C5   SING N N 8  
1PL C4  C8   SING N N 9  
1PL C5  C6   SING N N 10 
1PL C14 C2   SING N N 11 
1PL C2  C15  SING N N 12 
1PL C2  C1   SING N N 13 
1PL C8  C1   SING N N 14 
1PL C8  C7   SING N N 15 
1PL O2  C13  DOUB N N 16 
1PL C6  C7   DOUB N N 17 
1PL C6  C13  SING N N 18 
1PL C13 O1   SING N N 19 
1PL C10 H101 SING N N 20 
1PL C10 H102 SING N N 21 
1PL C10 H103 SING N N 22 
1PL C9  H9   SING N N 23 
1PL C11 H111 SING N N 24 
1PL C11 H112 SING N N 25 
1PL C12 H121 SING N N 26 
1PL C12 H122 SING N N 27 
1PL C5  H5   SING N N 28 
1PL C3  H31  SING N N 29 
1PL C3  H32  SING N N 30 
1PL C14 H141 SING N N 31 
1PL C14 H142 SING N N 32 
1PL C14 H143 SING N N 33 
1PL C15 H151 SING N N 34 
1PL C15 H152 SING N N 35 
1PL C15 H153 SING N N 36 
1PL C1  H11  SING N N 37 
1PL C1  H12  SING N N 38 
1PL C8  H8   SING N N 39 
1PL C7  H7   SING N N 40 
1PL O1  HO1  SING N N 41 
# 
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 
1PL SMILES           ACDLabs              10.04 O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3                                                                                                      
1PL InChI            InChI                1.02b InChI=1/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1/f/h16H 
1PL InChIKey         InChI                1.02b DCFDRCCHOOORSB-GDJUZTRCDG                                                                                                              
1PL SMILES_CANONICAL CACTVS               3.341 C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O                                                                                     
1PL SMILES           CACTVS               3.341 C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)C[C]123)C(O)=O                                                                                           
1PL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CC[C@H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C                                                                                       
1PL SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           1PL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid" 
# 
