data_BH7 # _chem_comp.id BH7 _chem_comp.name "E-AMINO BIOTINYL CAPROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTANOYLAMINO]-HEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-04-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 357.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BH7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LCZ _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 BH7 N1 N1 N 0 1 N N N -3.969 35.013 10.589 -0.541 0.810 -7.559 N1 BH7 1 BH7 C2 C2 C 0 1 N N R -4.909 33.988 10.018 0.551 -0.129 -7.263 C2 BH7 2 BH7 C3 C3 C 0 1 N N S -6.133 34.080 10.934 0.003 -0.989 -6.119 C3 BH7 3 BH7 N4 N4 N 0 1 N N N -5.770 35.131 11.901 -1.344 -0.450 -5.882 N4 BH7 4 BH7 C5 C5 C 0 1 N N N -4.517 35.664 11.687 -1.568 0.558 -6.735 C5 BH7 5 BH7 C6 C6 C 0 1 N N N -4.373 32.545 10.001 1.816 0.671 -6.886 C6 BH7 6 BH7 S7 S7 S 0 1 N N N -4.877 31.833 11.608 1.669 0.740 -5.048 S7 BH7 7 BH7 C8 C8 C 0 1 N N S -6.470 32.676 11.601 0.825 -0.883 -4.817 C8 BH7 8 BH7 O9 O9 O 0 1 N N N -4.011 36.526 12.341 -2.608 1.188 -6.760 O9 BH7 9 BH7 C10 C10 C 0 1 N N N -7.156 32.758 12.968 -0.089 -0.857 -3.591 C10 BH7 10 BH7 C11 C11 C 0 1 N N N -7.456 31.359 13.482 0.754 -0.670 -2.328 C11 BH7 11 BH7 C12 C12 C 0 1 N N N -8.698 31.337 14.349 -0.160 -0.644 -1.102 C12 BH7 12 BH7 C13 C13 C 0 1 N N N -9.030 29.912 14.839 0.683 -0.457 0.159 C13 BH7 13 BH7 C14 C14 C 0 1 N N N -10.114 29.177 14.045 -0.217 -0.431 1.367 C14 BH7 14 BH7 O15 O15 O 0 1 N N N -10.047 27.983 13.851 -1.417 -0.551 1.231 O15 BH7 15 BH7 N16 N16 N 0 1 N N N -11.169 29.978 13.579 0.308 -0.275 2.597 N16 BH7 16 BH7 C17 C17 C 0 1 N N N -12.373 29.489 12.780 -0.567 -0.250 3.771 C17 BH7 17 BH7 C18 C18 C 0 1 N N N -12.301 29.744 11.238 0.276 -0.063 5.034 C18 BH7 18 BH7 C19 C19 C 0 1 N N N -13.321 28.883 10.395 -0.638 -0.037 6.260 C19 BH7 19 BH7 C20 C20 C 0 1 N N N -13.566 27.418 10.942 0.205 0.149 7.522 C20 BH7 20 BH7 C21 C21 C 0 1 N N N -12.413 26.436 10.591 -0.709 0.175 8.748 C21 BH7 21 BH7 C22 C22 C 0 1 N N N -12.642 25.011 11.125 0.122 0.360 9.991 C22 BH7 22 BH7 O23 O23 O 0 1 N N N -13.185 24.054 10.557 -0.471 0.413 11.194 O23 BH7 23 BH7 O24 O24 O 0 1 N N N -12.152 24.886 12.398 1.323 0.460 9.906 O24 BH7 24 BH7 HN1 HN1 H 0 1 N N N -3.668 35.678 9.876 -0.522 1.500 -8.240 HN1 BH7 25 BH7 H21A 1H2 H 0 0 N N N -5.103 34.206 8.942 0.750 -0.756 -8.132 H21A BH7 26 BH7 H31 1H3 H 0 1 N N N -7.074 34.339 10.395 -0.060 -2.031 -6.432 H31 BH7 27 BH7 HN4 HN4 H 0 1 N N N -6.349 35.468 12.670 -1.970 -0.773 -5.215 HN4 BH7 28 BH7 H61 1H6 H 0 1 N N N -3.279 32.472 9.798 1.790 1.671 -7.319 H61 BH7 29 BH7 H62 2H6 H 0 1 N N N -4.707 31.950 9.119 2.719 0.140 -7.187 H62 BH7 30 BH7 H81 1H8 H 0 1 N N N -7.246 32.115 11.030 1.550 -1.694 -4.744 H81 BH7 31 BH7 H10 H10 H 0 1 N N N -8.068 33.398 12.941 -0.636 -1.798 -3.526 H10 BH7 32 BH7 H11 H11 H 0 1 N N N -6.562 33.354 13.699 -0.795 -0.032 -3.682 H11 BH7 33 BH7 H12 H12 H 0 1 N N N -6.579 30.925 14.016 1.301 0.269 -2.393 H12 BH7 34 BH7 H13 H13 H 0 1 N N N -7.530 30.625 12.646 1.460 -1.496 -2.237 H13 BH7 35 BH7 H14 H14 H 0 1 N N N -9.567 31.799 13.825 -0.707 -1.584 -1.037 H14 BH7 36 BH7 H15 H15 H 0 1 N N N -8.610 32.049 15.202 -0.866 0.181 -1.193 H15 BH7 37 BH7 H16 H16 H 0 1 N N N -9.298 29.933 15.921 1.230 0.483 0.094 H16 BH7 38 BH7 H17 H17 H 0 1 N N N -8.101 29.296 14.878 1.389 -1.282 0.250 H17 BH7 39 BH7 H18 H18 H 0 1 N N N -11.056 30.960 13.832 1.268 -0.179 2.706 H18 BH7 40 BH7 H19 H19 H 0 1 N N N -13.311 29.924 13.197 -1.114 -1.191 3.836 H19 BH7 41 BH7 H20 H20 H 0 1 N N N -12.552 28.407 12.981 -1.273 0.575 3.680 H20 BH7 42 BH7 H21 H21 H 0 1 N N N -11.261 29.594 10.865 0.824 0.877 4.969 H21 BH7 43 BH7 H22 H22 H 0 1 N N N -12.427 30.829 11.015 0.982 -0.889 5.125 H22 BH7 44 BH7 H23 H23 H 0 1 N N N -13.005 28.848 9.326 -1.185 -0.977 6.325 H23 BH7 45 BH7 H24 H24 H 0 1 N N N -14.291 29.424 10.293 -1.344 0.788 6.169 H24 BH7 46 BH7 H25 H25 H 0 1 N N N -14.547 27.021 10.591 0.753 1.090 7.457 H25 BH7 47 BH7 H26 H26 H 0 1 N N N -13.757 27.431 12.040 0.911 -0.675 7.613 H26 BH7 48 BH7 H27 H27 H 0 1 N N N -11.432 26.836 10.939 -1.256 -0.764 8.813 H27 BH7 49 BH7 H28 H28 H 0 1 N N N -12.226 26.422 9.492 -1.415 1.001 8.657 H28 BH7 50 BH7 H29 H29 H 0 1 N N N -13.326 23.174 10.887 0.061 0.531 11.992 H29 BH7 51 # # 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 BH7 N1 C2 SING N N 1 BH7 N1 C5 SING N N 2 BH7 N1 HN1 SING N N 3 BH7 C2 C3 SING N N 4 BH7 C2 C6 SING N N 5 BH7 C2 H21A SING N N 6 BH7 C3 N4 SING N N 7 BH7 C3 C8 SING N N 8 BH7 C3 H31 SING N N 9 BH7 N4 C5 SING N N 10 BH7 N4 HN4 SING N N 11 BH7 C5 O9 DOUB N N 12 BH7 C6 S7 SING N N 13 BH7 C6 H61 SING N N 14 BH7 C6 H62 SING N N 15 BH7 S7 C8 SING N N 16 BH7 C8 C10 SING N N 17 BH7 C8 H81 SING N N 18 BH7 C10 C11 SING N N 19 BH7 C10 H10 SING N N 20 BH7 C10 H11 SING N N 21 BH7 C11 C12 SING N N 22 BH7 C11 H12 SING N N 23 BH7 C11 H13 SING N N 24 BH7 C12 C13 SING N N 25 BH7 C12 H14 SING N N 26 BH7 C12 H15 SING N N 27 BH7 C13 C14 SING N N 28 BH7 C13 H16 SING N N 29 BH7 C13 H17 SING N N 30 BH7 C14 O15 DOUB N N 31 BH7 C14 N16 SING N N 32 BH7 N16 C17 SING N N 33 BH7 N16 H18 SING N N 34 BH7 C17 C18 SING N N 35 BH7 C17 H19 SING N N 36 BH7 C17 H20 SING N N 37 BH7 C18 C19 SING N N 38 BH7 C18 H21 SING N N 39 BH7 C18 H22 SING N N 40 BH7 C19 C20 SING N N 41 BH7 C19 H23 SING N N 42 BH7 C19 H24 SING N N 43 BH7 C20 C21 SING N N 44 BH7 C20 H25 SING N N 45 BH7 C20 H26 SING N N 46 BH7 C21 C22 SING N N 47 BH7 C21 H27 SING N N 48 BH7 C21 H28 SING N N 49 BH7 C22 O23 SING N N 50 BH7 C22 O24 DOUB N N 51 BH7 O23 H29 SING N N 52 # # 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 BH7 SMILES ACDLabs 10.04 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)O" BH7 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12" BH7 SMILES CACTVS 3.341 "OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12" BH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2" BH7 SMILES "OpenEye OEToolkits" 1.5.0 "C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2" BH7 InChI InChI 1.03 "InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1" BH7 InChIKey InChI 1.03 CMUGHZFPFWNUQT-HUBLWGQQSA-N # # 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 BH7 "SYSTEMATIC NAME" ACDLabs 10.04 "6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid" BH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]pentanoylamino]hexanoic 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 BH7 "Create component" 2002-04-15 RCSB BH7 "Modify descriptor" 2011-06-04 RCSB BH7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BH7 _pdbx_chem_comp_synonyms.name "6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTANOYLAMINO]-HEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##