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 #