data_BMJ
# 
_chem_comp.id                                    BMJ 
_chem_comp.name                                  "(12R)-12-methyltetradecanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-14 
_chem_comp.pdbx_modified_date                    2018-11-16 
_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                        242.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BMJ 
_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        6ALW 
_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 
BMJ C10 C1  C 0 1 N N N -2.332 3.401 15.930 -3.889 -0.247 0.174  C10 BMJ 1  
BMJ C11 C2  C 0 1 N N N -2.787 4.401 17.004 -5.098 0.658  -0.073 C11 BMJ 2  
BMJ C12 C3  C 0 1 N N R -3.288 3.690 18.253 -6.385 -0.133 0.169  C12 BMJ 3  
BMJ C13 C4  C 0 1 N N N -4.697 3.158 17.997 -6.498 -1.252 -0.869 C13 BMJ 4  
BMJ C14 C5  C 0 1 N N N -3.322 4.678 19.425 -7.589 0.802  0.044  C14 BMJ 5  
BMJ C15 C6  C 0 1 N N N -4.012 4.092 20.655 -8.866 0.041  0.407  C15 BMJ 6  
BMJ C01 C7  C 0 1 N N N 0.684  8.801 7.035  7.362  0.076  -0.042 C01 BMJ 7  
BMJ C02 C8  C 0 1 N N N -0.185 8.431 8.232  6.094  -0.703 0.196  C02 BMJ 8  
BMJ C03 C9  C 0 1 N N N 0.378  7.229 8.988  4.886  0.202  -0.051 C03 BMJ 9  
BMJ C04 C10 C 0 1 N N N -0.592 6.715 10.052 3.599  -0.589 0.191  C04 BMJ 10 
BMJ C05 C11 C 0 1 N N N -0.042 5.492 10.791 2.390  0.316  -0.056 C05 BMJ 11 
BMJ C06 C12 C 0 1 N N N -1.030 4.954 11.835 1.103  -0.475 0.185  C06 BMJ 12 
BMJ C07 C13 C 0 1 N N N -0.518 3.672 12.503 -0.106 0.430  -0.062 C07 BMJ 13 
BMJ C08 C14 C 0 1 N N N -1.496 3.111 13.543 -1.393 -0.361 0.180  C08 BMJ 14 
BMJ C09 C15 C 0 1 N N N -1.786 4.096 14.682 -2.602 0.544  -0.067 C09 BMJ 15 
BMJ O01 O1  O 0 1 N N N 1.642  9.611 7.186  8.555  -0.518 0.116  O01 BMJ 16 
BMJ O02 O2  O 0 1 N N N 0.435  8.289 5.906  7.305  1.237  -0.375 O02 BMJ 17 
BMJ H1  H1  H 0 1 N N N -3.191 2.778 15.640 -3.908 -0.605 1.204  H1  BMJ 18 
BMJ H2  H2  H 0 1 N N N -1.542 2.763 16.353 -3.926 -1.097 -0.507 H2  BMJ 19 
BMJ H3  H3  H 0 1 N N N -1.937 5.045 17.276 -5.061 1.508  0.608  H3  BMJ 20 
BMJ H4  H4  H 0 1 N N N -3.599 5.020 16.595 -5.079 1.016  -1.102 H4  BMJ 21 
BMJ H5  H5  H 0 1 N N N -2.617 2.853 18.497 -6.363 -0.566 1.169  H5  BMJ 22 
BMJ H6  H6  H 0 1 N N N -5.064 2.643 18.897 -6.520 -0.820 -1.869 H6  BMJ 23 
BMJ H7  H7  H 0 1 N N N -5.367 3.996 17.755 -5.640 -1.919 -0.780 H7  BMJ 24 
BMJ H8  H8  H 0 1 N N N -4.675 2.452 17.154 -7.415 -1.816 -0.696 H8  BMJ 25 
BMJ H9  H9  H 0 1 N N N -2.289 4.946 19.692 -7.465 1.647  0.721  H9  BMJ 26 
BMJ H10 H10 H 0 1 N N N -3.865 5.581 19.111 -7.662 1.165  -0.981 H10 BMJ 27 
BMJ H11 H11 H 0 1 N N N -4.011 4.836 21.466 -8.990 -0.804 -0.270 H11 BMJ 28 
BMJ H12 H12 H 0 1 N N N -5.049 3.827 20.402 -8.793 -0.323 1.432  H12 BMJ 29 
BMJ H13 H13 H 0 1 N N N -3.473 3.191 20.983 -9.724 0.707  0.318  H13 BMJ 30 
BMJ H14 H14 H 0 1 N N N -0.235 9.291 8.916  6.057  -1.553 -0.485 H14 BMJ 31 
BMJ H15 H15 H 0 1 N N N -1.197 8.186 7.876  6.076  -1.061 1.225  H15 BMJ 32 
BMJ H16 H16 H 0 1 N N N 0.578  6.420 8.270  4.923  1.052  0.630  H16 BMJ 33 
BMJ H17 H17 H 0 1 N N N 1.317  7.526 9.478  4.904  0.560  -1.080 H17 BMJ 34 
BMJ H18 H18 H 0 1 N N N -0.776 7.517 10.782 3.561  -1.439 -0.491 H18 BMJ 35 
BMJ H19 H19 H 0 1 N N N -1.539 6.439 9.565  3.580  -0.947 1.220  H19 BMJ 36 
BMJ H20 H20 H 0 1 N N N 0.166  4.699 10.058 2.427  1.166  0.625  H20 BMJ 37 
BMJ H21 H21 H 0 1 N N N 0.891  5.775 11.299 2.408  0.674  -1.086 H21 BMJ 38 
BMJ H22 H22 H 0 1 N N N -1.182 5.721 12.609 1.065  -1.325 -0.496 H22 BMJ 39 
BMJ H23 H23 H 0 1 N N N -1.988 4.738 11.339 1.084  -0.833 1.214  H23 BMJ 40 
BMJ H24 H24 H 0 1 N N N -0.357 2.911 11.725 -0.069 1.280  0.619  H24 BMJ 41 
BMJ H25 H25 H 0 1 N N N 0.437  3.893 13.002 -0.087 0.788  -1.091 H25 BMJ 42 
BMJ H26 H26 H 0 1 N N N -2.443 2.868 13.039 -1.431 -1.211 -0.502 H26 BMJ 43 
BMJ H27 H27 H 0 1 N N N -1.064 2.195 13.973 -1.412 -0.719 1.209  H27 BMJ 44 
BMJ H28 H28 H 0 1 N N N -0.853 4.615 14.946 -2.583 0.902  -1.097 H28 BMJ 45 
BMJ H29 H29 H 0 1 N N N -2.527 4.830 14.334 -2.565 1.394  0.614  H29 BMJ 46 
BMJ H30 H30 H 0 1 N N N 2.085  9.736 6.355  9.340  0.022  -0.048 H30 BMJ 47 
# 
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 
BMJ O02 C01 DOUB N N 1  
BMJ C01 O01 SING N N 2  
BMJ C01 C02 SING N N 3  
BMJ C02 C03 SING N N 4  
BMJ C03 C04 SING N N 5  
BMJ C04 C05 SING N N 6  
BMJ C05 C06 SING N N 7  
BMJ C06 C07 SING N N 8  
BMJ C07 C08 SING N N 9  
BMJ C08 C09 SING N N 10 
BMJ C09 C10 SING N N 11 
BMJ C10 C11 SING N N 12 
BMJ C11 C12 SING N N 13 
BMJ C13 C12 SING N N 14 
BMJ C12 C14 SING N N 15 
BMJ C14 C15 SING N N 16 
BMJ C10 H1  SING N N 17 
BMJ C10 H2  SING N N 18 
BMJ C11 H3  SING N N 19 
BMJ C11 H4  SING N N 20 
BMJ C12 H5  SING N N 21 
BMJ C13 H6  SING N N 22 
BMJ C13 H7  SING N N 23 
BMJ C13 H8  SING N N 24 
BMJ C14 H9  SING N N 25 
BMJ C14 H10 SING N N 26 
BMJ C15 H11 SING N N 27 
BMJ C15 H12 SING N N 28 
BMJ C15 H13 SING N N 29 
BMJ C02 H14 SING N N 30 
BMJ C02 H15 SING N N 31 
BMJ C03 H16 SING N N 32 
BMJ C03 H17 SING N N 33 
BMJ C04 H18 SING N N 34 
BMJ C04 H19 SING N N 35 
BMJ C05 H20 SING N N 36 
BMJ C05 H21 SING N N 37 
BMJ C06 H22 SING N N 38 
BMJ C06 H23 SING N N 39 
BMJ C07 H24 SING N N 40 
BMJ C07 H25 SING N N 41 
BMJ C08 H26 SING N N 42 
BMJ C08 H27 SING N N 43 
BMJ C09 H28 SING N N 44 
BMJ C09 H29 SING N N 45 
BMJ O01 H30 SING N N 46 
# 
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 
BMJ SMILES           ACDLabs              12.01 "C(CC(CC)C)CCCCCCCCC(O)=O"                                                                            
BMJ InChI            InChI                1.03  "InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m1/s1" 
BMJ InChIKey         InChI                1.03  XKLJLHAPJBUBNL-CQSZACIVSA-N                                                                           
BMJ SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)CCCCCCCCCCC(O)=O"                                                                         
BMJ SMILES           CACTVS               3.385 "CC[CH](C)CCCCCCCCCCC(O)=O"                                                                           
BMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C)CCCCCCCCCCC(=O)O"                                                                         
BMJ SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(C)CCCCCCCCCCC(=O)O"                                                                              
# 
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 
BMJ "SYSTEMATIC NAME" ACDLabs              12.01 "(12R)-12-methyltetradecanoic acid"    
BMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(12~{R})-12-methyltetradecanoic 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 
BMJ "Create component" 2017-08-14 RCSB 
BMJ "Initial release"  2018-11-21 RCSB 
# 
