data_A9H
# 
_chem_comp.id                                    A9H 
_chem_comp.name                                  "Abietic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-22 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        302.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9H 
_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        4byk 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A9H O1  OAE O 0 1 N N N -2.159 1.657 -14.282 -5.057 -1.139 -0.638 O1  A9H 1  
A9H C1  CAO C 0 1 N N N -1.609 2.371 -15.159 -3.721 -1.172 -0.511 C1  A9H 2  
A9H O2  OAF O 0 1 N N N -0.713 1.983 -15.944 -3.107 -2.160 -0.837 O2  A9H 3  
A9H C2  CAU C 0 1 N N R -2.041 3.855 -15.244 -2.979 0.038  0.045  C2  A9H 4  
A9H C3  CAC C 0 1 N N N -3.556 3.901 -14.971 -3.514 0.289  1.453  C3  A9H 5  
A9H C4  CAM C 0 1 N N N -1.741 4.406 -16.718 -3.335 1.220  -0.857 C4  A9H 6  
A9H C5  CAJ C 0 1 N N N -1.745 5.945 -16.815 -2.460 2.429  -0.542 C5  A9H 7  
A9H C6  CAN C 0 1 N N N -0.700 6.530 -15.874 -0.996 2.062  -0.776 C6  A9H 8  
A9H C7  CAV C 0 1 N N R -1.019 6.192 -14.371 -0.572 0.938  0.173  C7  A9H 9  
A9H C8  CAD C 0 1 N N N -2.283 6.966 -13.924 -0.547 1.462  1.607  C8  A9H 10 
A9H C9  CAT C 0 1 N N R -1.133 4.638 -14.133 -1.495 -0.266 0.024  C9  A9H 11 
A9H C10 CAI C 0 1 N N N -1.485 4.348 -12.632 -1.117 -1.330 1.056  C10 A9H 12 
A9H C11 CAG C 0 1 N N N -0.526 5.005 -11.791 0.347  -1.655 0.920  C11 A9H 13 
A9H C12 CAP C 0 1 N N N 0.235  6.124 -12.184 1.211  -0.836 0.359  C12 A9H 14 
A9H C13 CAH C 0 1 N N N 1.220  6.725 -11.333 2.636  -1.231 0.266  C13 A9H 15 
A9H C14 CAS C 0 1 N N R 0.214  6.617 -13.516 0.838  0.500  -0.216 C14 A9H 16 
A9H C15 CAL C 0 1 N N N 0.399  8.112 -13.475 1.904  1.514  0.193  C15 A9H 17 
A9H C16 CAK C 0 1 N N N 1.815  8.290 -13.107 3.237  1.083  -0.432 C16 A9H 18 
A9H C17 CAQ C 0 1 N N N 1.982  7.846 -11.786 3.546  -0.345 -0.098 C17 A9H 19 
A9H C18 CAR C 0 1 N N N 3.016  8.573 -11.090 4.982  -0.797 -0.183 C18 A9H 20 
A9H C19 CAB C 0 1 N N N 4.361  8.080 -11.628 5.493  -0.604 -1.612 C19 A9H 21 
A9H C20 CAA C 0 1 N N N 2.993  8.558 -9.582  5.835  0.030  0.780  C20 A9H 22 
A9H H1  H1  H 0 1 N N N -1.790 0.782 -14.308 -5.484 -1.930 -0.995 H1  A9H 23 
A9H H2  H2  H 0 1 N N N -3.758 3.522 -13.958 -3.235 -0.542 2.102  H2  A9H 24 
A9H H3  H3  H 0 1 N N N -3.912 4.939 -15.052 -3.090 1.214  1.844  H3  A9H 25 
A9H H4  H4  H 0 1 N N N -4.080 3.275 -15.708 -4.601 0.374  1.419  H4  A9H 26 
A9H H5  H5  H 0 1 N N N -2.510 4.013 -17.399 -3.193 0.929  -1.901 H5  A9H 27 
A9H H6  H6  H 0 1 N N N -0.752 4.040 -17.031 -4.386 1.481  -0.706 H6  A9H 28 
A9H H7  H7  H 0 1 N N N -1.514 6.245 -17.848 -2.730 3.250  -1.218 H7  A9H 29 
A9H H8  H8  H 0 1 N N N -2.739 6.325 -16.536 -2.616 2.763  0.479  H8  A9H 30 
A9H H9  H9  H 0 1 N N N 0.285  6.114 -16.132 -0.867 1.732  -1.808 H9  A9H 31 
A9H H10 H10 H 0 1 N N N -0.680 7.623 -15.998 -0.371 2.939  -0.600 H10 A9H 32 
A9H H11 H11 H 0 1 N N N -2.506 6.730 -12.873 -1.519 1.887  1.856  H11 A9H 33 
A9H H12 H12 H 0 1 N N N -2.107 8.047 -14.027 -0.323 0.642  2.289  H12 A9H 34 
A9H H13 H13 H 0 1 N N N -3.135 6.672 -14.555 0.220  2.231  1.699  H13 A9H 35 
A9H H14 H14 H 0 1 N N N -0.115 4.246 -14.276 -1.270 -0.710 -0.976 H14 A9H 36 
A9H H15 H15 H 0 1 N N N -2.493 4.729 -12.409 -1.311 -0.997 2.069  H15 A9H 37 
A9H H16 H16 H 0 1 N N N -1.454 3.264 -12.449 -1.683 -2.245 0.868  H16 A9H 38 
A9H H17 H17 H 0 1 N N N -0.378 4.617 -10.794 0.696  -2.601 1.301  H17 A9H 39 
A9H H18 H18 H 0 1 N N N 1.387  6.328 -10.343 2.930  -2.244 0.496  H18 A9H 40 
A9H H19 H19 H 0 1 N N N 1.094  6.208 -14.034 0.860  0.410  -1.306 H19 A9H 41 
A9H H20 H20 H 0 1 N N N 0.192  8.558 -14.459 1.641  2.506  -0.169 H20 A9H 42 
A9H H21 H21 H 0 1 N N N -0.260 8.566 -12.721 2.026  1.530  1.276  H21 A9H 43 
A9H H22 H22 H 0 1 N N N 2.453  7.700 -13.782 3.173  1.194  -1.512 H22 A9H 44 
A9H H23 H23 H 0 1 N N N 2.088  9.353 -13.180 4.030  1.721  -0.046 H23 A9H 45 
A9H H24 H24 H 0 1 N N N 2.932  9.627 -11.392 5.047  -1.851 0.087  H24 A9H 46 
A9H H25 H25 H 0 1 N N N 5.178  8.613 -11.119 6.531  -0.930 -1.674 H25 A9H 47 
A9H H26 H26 H 0 1 N N N 4.457  7.000 -11.442 4.885  -1.193 -2.299 H26 A9H 48 
A9H H27 H27 H 0 1 N N N 4.416  8.272 -12.710 5.428  0.450  -1.882 H27 A9H 49 
A9H H28 H28 H 0 1 N N N 3.836  9.150 -9.196  5.470  -0.108 1.798  H28 A9H 50 
A9H H29 H29 H 0 1 N N N 2.047  8.991 -9.226  6.873  -0.297 0.719  H29 A9H 51 
A9H H30 H30 H 0 1 N N N 3.079  7.521 -9.224  5.769  1.084  0.511  H30 A9H 52 
# 
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 
A9H C5  C4  SING N N 1  
A9H C5  C6  SING N N 2  
A9H C4  C2  SING N N 3  
A9H O2  C1  DOUB N N 4  
A9H C6  C7  SING N N 5  
A9H C2  C1  SING N N 6  
A9H C2  C3  SING N N 7  
A9H C2  C9  SING N N 8  
A9H C1  O1  SING N N 9  
A9H C7  C9  SING N N 10 
A9H C7  C8  SING N N 11 
A9H C7  C14 SING N N 12 
A9H C9  C10 SING N N 13 
A9H C14 C15 SING N N 14 
A9H C14 C12 SING N N 15 
A9H C15 C16 SING N N 16 
A9H C16 C17 SING N N 17 
A9H C10 C11 SING N N 18 
A9H C12 C11 DOUB N N 19 
A9H C12 C13 SING N N 20 
A9H C17 C13 DOUB N N 21 
A9H C17 C18 SING N N 22 
A9H C19 C18 SING N N 23 
A9H C18 C20 SING N N 24 
A9H O1  H1  SING N N 25 
A9H C3  H2  SING N N 26 
A9H C3  H3  SING N N 27 
A9H C3  H4  SING N N 28 
A9H C4  H5  SING N N 29 
A9H C4  H6  SING N N 30 
A9H C5  H7  SING N N 31 
A9H C5  H8  SING N N 32 
A9H C6  H9  SING N N 33 
A9H C6  H10 SING N N 34 
A9H C8  H11 SING N N 35 
A9H C8  H12 SING N N 36 
A9H C8  H13 SING N N 37 
A9H C9  H14 SING N N 38 
A9H C10 H15 SING N N 39 
A9H C10 H16 SING N N 40 
A9H C11 H17 SING N N 41 
A9H C13 H18 SING N N 42 
A9H C14 H19 SING N N 43 
A9H C15 H20 SING N N 44 
A9H C15 H21 SING N N 45 
A9H C16 H22 SING N N 46 
A9H C16 H23 SING N N 47 
A9H C18 H24 SING N N 48 
A9H C19 H25 SING N N 49 
A9H C19 H26 SING N N 50 
A9H C19 H27 SING N N 51 
A9H C20 H28 SING N N 52 
A9H C20 H29 SING N N 53 
A9H C20 H30 SING N N 54 
# 
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 
A9H SMILES           ACDLabs              12.01 "O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C"                                                                                                            
A9H InChI            InChI                1.03  "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" 
A9H InChIKey         InChI                1.03  RSWGJHLUYNHPMX-ONCXSQPRSA-N                                                                                                                              
A9H SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1"                                                                                              
A9H SMILES           CACTVS               3.385 "CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1"                                                                                                    
A9H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C"                                                                                             
A9H SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C"                                                                                                              
# 
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 
A9H "SYSTEMATIC NAME" ACDLabs              12.01 "(5beta)-abieta-7,13-dien-18-oic acid"                                                                      
A9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A9H "Create component"  2013-07-22 EBI  
A9H "Modify descriptor" 2014-09-05 RCSB 
A9H "Initial release"   2016-05-25 RCSB 
# 
