data_BNV # _chem_comp.id BNV _chem_comp.name "(12S)-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 BNV _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 BNV C01 C1 C 0 1 N N N 0.866 8.958 7.266 -7.362 -0.077 0.040 C01 BNV 1 BNV C02 C2 C 0 1 N N N -0.091 8.510 8.365 -6.094 0.704 -0.191 C02 BNV 2 BNV C03 C3 C 0 1 N N N 0.429 7.265 9.082 -4.886 -0.203 0.048 C03 BNV 3 BNV C04 C4 C 0 1 N N N -0.655 6.618 9.946 -3.599 0.590 -0.186 C04 BNV 4 BNV C05 C5 C 0 1 N N N -0.096 5.440 10.750 -2.390 -0.317 0.053 C05 BNV 5 BNV C06 C6 C 0 1 N N N -1.108 4.912 11.784 -1.103 0.477 -0.182 C06 BNV 6 BNV C07 C7 C 0 1 N N N -0.538 3.712 12.563 0.106 -0.431 0.058 C07 BNV 7 BNV C08 C8 C 0 1 N N N -1.524 3.107 13.580 1.393 0.363 -0.177 C08 BNV 8 BNV C09 C9 C 0 1 N N N -1.818 4.038 14.768 2.602 -0.544 0.063 C09 BNV 9 BNV C10 C10 C 0 1 N N N -2.545 3.331 15.922 3.889 0.249 -0.172 C10 BNV 10 BNV C11 C11 C 0 1 N N N -2.966 4.339 17.012 5.098 -0.659 0.068 C11 BNV 11 BNV C12 C12 C 0 1 N N S -3.730 3.680 18.150 6.385 0.134 -0.167 C12 BNV 12 BNV C13 C13 C 0 1 N N N -5.144 3.305 17.686 7.589 -0.802 -0.050 C13 BNV 13 BNV C14 C14 C 0 1 N N N -3.858 4.702 19.289 6.498 1.245 0.880 C14 BNV 14 BNV C15 C15 C 0 1 N N N -5.827 2.363 18.686 8.866 -0.038 -0.406 C15 BNV 15 BNV O01 O1 O 0 1 N N N 0.609 8.626 6.069 -7.305 -1.238 0.368 O01 BNV 16 BNV O02 O2 O 0 1 N N N 1.890 9.639 7.565 -8.555 0.519 -0.113 O02 BNV 17 BNV H1 H1 H 0 1 N N N -0.203 9.324 9.096 -6.076 1.071 -1.218 H1 BNV 18 BNV H2 H2 H 0 1 N N N -1.070 8.283 7.917 -6.057 1.549 0.497 H2 BNV 19 BNV H3 H3 H 0 1 N N N 0.769 6.537 8.331 -4.904 -0.569 1.074 H3 BNV 20 BNV H4 H4 H 0 1 N N N 1.275 7.551 9.725 -4.923 -1.047 -0.640 H4 BNV 21 BNV H5 H5 H 0 1 N N N -1.054 7.370 10.643 -3.580 0.957 -1.213 H5 BNV 22 BNV H6 H6 H 0 1 N N N -1.464 6.256 9.294 -3.561 1.435 0.502 H6 BNV 23 BNV H7 H7 H 0 1 N N N 0.159 4.626 10.056 -2.409 -0.683 1.079 H7 BNV 24 BNV H8 H8 H 0 1 N N N 0.811 5.769 11.278 -2.427 -1.161 -0.635 H8 BNV 25 BNV H9 H9 H 0 1 N N N -1.349 5.718 12.493 -1.084 0.843 -1.208 H9 BNV 26 BNV H10 H10 H 0 1 N N N -2.023 4.598 11.261 -1.065 1.321 0.507 H10 BNV 27 BNV H11 H11 H 0 1 N N N -0.261 2.930 11.841 0.087 -0.797 1.084 H11 BNV 28 BNV H12 H12 H 0 1 N N N 0.359 4.045 13.105 0.069 -1.275 -0.630 H12 BNV 29 BNV H13 H13 H 0 1 N N N -2.471 2.891 13.063 1.412 0.729 -1.203 H13 BNV 30 BNV H14 H14 H 0 1 N N N -1.096 2.171 13.967 1.431 1.207 0.512 H14 BNV 31 BNV H15 H15 H 0 1 N N N -0.864 4.435 15.146 2.583 -0.911 1.089 H15 BNV 32 BNV H16 H16 H 0 1 N N N -2.447 4.869 14.415 2.565 -1.389 -0.626 H16 BNV 33 BNV H17 H17 H 0 1 N N N -3.442 2.831 15.529 3.908 0.615 -1.198 H17 BNV 34 BNV H18 H18 H 0 1 N N N -1.872 2.582 16.365 3.926 1.093 0.516 H18 BNV 35 BNV H19 H19 H 0 1 N N N -2.062 4.813 17.422 5.079 -1.025 1.094 H19 BNV 36 BNV H20 H20 H 0 1 N N N -3.607 5.106 16.554 5.061 -1.503 -0.621 H20 BNV 37 BNV H21 H21 H 0 1 N N N -3.196 2.785 18.502 6.363 0.576 -1.163 H21 BNV 38 BNV H22 H22 H 0 1 N N N -5.744 4.222 17.590 7.662 -1.174 0.972 H22 BNV 39 BNV H23 H23 H 0 1 N N N -5.079 2.804 16.709 7.465 -1.641 -0.734 H23 BNV 40 BNV H24 H24 H 0 1 N N N -4.408 4.250 20.128 6.520 0.803 1.876 H24 BNV 41 BNV H25 H25 H 0 1 N N N -2.855 5.001 19.627 7.415 1.810 0.713 H25 BNV 42 BNV H26 H26 H 0 1 N N N -4.402 5.587 18.928 5.640 1.912 0.796 H26 BNV 43 BNV H27 H27 H 0 1 N N N -6.836 2.114 18.325 8.793 0.334 -1.428 H27 BNV 44 BNV H28 H28 H 0 1 N N N -5.235 1.441 18.784 8.990 0.802 0.278 H28 BNV 45 BNV H29 H29 H 0 1 N N N -5.900 2.858 19.665 9.724 -0.705 -0.323 H29 BNV 46 BNV H30 H30 H 0 1 N N N 2.383 9.833 6.777 -9.340 -0.022 0.046 H30 BNV 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 BNV O01 C01 DOUB N N 1 BNV C01 O02 SING N N 2 BNV C01 C02 SING N N 3 BNV C02 C03 SING N N 4 BNV C03 C04 SING N N 5 BNV C04 C05 SING N N 6 BNV C05 C06 SING N N 7 BNV C06 C07 SING N N 8 BNV C07 C08 SING N N 9 BNV C08 C09 SING N N 10 BNV C09 C10 SING N N 11 BNV C10 C11 SING N N 12 BNV C11 C12 SING N N 13 BNV C13 C12 SING N N 14 BNV C13 C15 SING N N 15 BNV C12 C14 SING N N 16 BNV C02 H1 SING N N 17 BNV C02 H2 SING N N 18 BNV C03 H3 SING N N 19 BNV C03 H4 SING N N 20 BNV C04 H5 SING N N 21 BNV C04 H6 SING N N 22 BNV C05 H7 SING N N 23 BNV C05 H8 SING N N 24 BNV C06 H9 SING N N 25 BNV C06 H10 SING N N 26 BNV C07 H11 SING N N 27 BNV C07 H12 SING N N 28 BNV C08 H13 SING N N 29 BNV C08 H14 SING N N 30 BNV C09 H15 SING N N 31 BNV C09 H16 SING N N 32 BNV C10 H17 SING N N 33 BNV C10 H18 SING N N 34 BNV C11 H19 SING N N 35 BNV C11 H20 SING N N 36 BNV C12 H21 SING N N 37 BNV C13 H22 SING N N 38 BNV C13 H23 SING N N 39 BNV C14 H24 SING N N 40 BNV C14 H25 SING N N 41 BNV C14 H26 SING N N 42 BNV C15 H27 SING N N 43 BNV C15 H28 SING N N 44 BNV C15 H29 SING N N 45 BNV O02 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 BNV SMILES ACDLabs 12.01 "C(O)(CCCCCCCCCCC(C)CC)=O" BNV 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-/m0/s1" BNV InChIKey InChI 1.03 XKLJLHAPJBUBNL-AWEZNQCLSA-N BNV SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)CCCCCCCCCCC(O)=O" BNV SMILES CACTVS 3.385 "CC[CH](C)CCCCCCCCCCC(O)=O" BNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)CCCCCCCCCCC(=O)O" BNV 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 BNV "SYSTEMATIC NAME" ACDLabs 12.01 "(12S)-12-methyltetradecanoic acid" BNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(12~{S})-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 BNV "Create component" 2017-08-14 RCSB BNV "Initial release" 2018-11-21 RCSB #