data_41M # _chem_comp.id 41M _chem_comp.name "N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H29 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-epsilon-Biotinyl-lysine-amid _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 371.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41M _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 4S1D _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 41M N1 N1 N 0 1 N N N 6.125 -28.683 9.245 -6.213 1.259 0.676 N1 41M 1 41M C2 C2 C 0 1 N N N 4.927 -29.371 9.234 -7.138 1.620 -0.225 C2 41M 2 41M N3 N3 N 0 1 N N N 4.527 -29.643 10.523 -7.972 0.630 -0.572 N3 41M 3 41M C4 C4 C 0 1 N N S 6.576 -28.454 10.629 -6.404 -0.159 1.018 C4 41M 4 41M C5 C5 C 0 1 N N R 5.500 -29.127 11.489 -7.604 -0.588 0.166 C5 41M 5 41M C6 C6 C 0 1 N N N 6.070 -30.355 12.189 -7.244 -1.701 -0.839 C6 41M 6 41M S7 S7 S 0 1 N N N 7.564 -30.814 11.278 -5.434 -1.466 -1.069 S7 41M 7 41M C8 C8 C 0 1 N N S 7.928 -29.089 10.930 -5.127 -0.944 0.660 C8 41M 8 41M C9 C9 C 0 1 N N N 8.956 -28.949 9.812 -3.895 -0.039 0.737 C9 41M 9 41M C10 C10 C 0 1 N N N 10.259 -28.467 10.459 -2.634 -0.873 0.499 C10 41M 10 41M C11 C11 C 0 1 N N N 11.465 -28.668 9.546 -1.403 0.032 0.576 C11 41M 11 41M C12 C12 C 0 1 N N N 12.659 -29.239 10.318 -0.142 -0.802 0.339 C12 41M 12 41M C13 C13 C 0 1 N N N 13.150 -28.316 11.401 1.071 0.089 0.414 C13 41M 13 41M N14 N14 N 0 1 N N N 13.401 -28.896 12.627 2.302 -0.431 0.235 N14 41M 14 41M C15 C15 C 0 1 N N N 13.883 -28.091 13.769 3.481 0.435 0.309 C15 41M 15 41M C16 C16 C 0 1 N N N 13.960 -28.919 15.056 4.741 -0.398 0.071 C16 41M 16 41M C17 C17 C 0 1 N N N 12.557 -29.304 15.534 5.973 0.506 0.148 C17 41M 17 41M C18 C18 C 0 1 N N N 12.111 -28.403 16.692 7.234 -0.327 -0.090 C18 41M 18 41M C19 C19 C 0 1 N N S 12.107 -29.178 18.016 8.465 0.577 -0.013 C19 41M 19 41M C20 C20 C 0 1 N N N 13.203 -28.669 18.909 9.712 -0.262 -0.124 C20 41M 20 41M N21 N21 N 0 1 N N N 14.372 -29.396 18.931 10.176 -0.927 0.953 N21 41M 21 41M O22 O22 O 0 1 N N N 4.284 -29.705 8.227 -7.213 2.743 -0.685 O22 41M 22 41M O23 O23 O 0 1 N N N 13.332 -27.100 11.237 0.940 1.274 0.636 O23 41M 23 41M N24 N24 N 0 1 N N N 10.763 -29.065 18.694 8.429 1.549 -1.114 N24 41M 24 41M O25 O25 O 0 1 N N N 13.094 -27.645 19.593 10.299 -0.338 -1.183 O25 41M 25 41M H1 H1 H 0 1 N N N 6.617 -28.382 8.428 -5.526 1.839 1.040 H1 41M 26 41M H2 H2 H 0 1 N N N 3.687 -30.127 10.767 -8.700 0.705 -1.208 H2 41M 27 41M H3 H3 H 0 1 N N N 6.610 -27.377 10.852 -6.626 -0.264 2.080 H3 41M 28 41M H4 H4 H 0 1 N N N 5.053 -28.421 12.204 -8.428 -0.905 0.806 H4 41M 29 41M H5 H5 H 0 1 N N N 5.342 -31.179 12.165 -7.455 -2.684 -0.419 H5 41M 30 41M H6 H6 H 0 1 N N N 6.319 -30.116 13.233 -7.777 -1.560 -1.779 H6 41M 31 41M H7 H7 H 0 1 N N N 8.335 -28.663 11.859 -5.011 -1.811 1.310 H7 41M 32 41M H8 H8 H 0 1 N N N 8.609 -28.215 9.069 -3.966 0.737 -0.025 H8 41M 33 41M H9 H9 H 0 1 N N N 9.115 -29.920 9.321 -3.845 0.423 1.723 H9 41M 34 41M H10 H10 H 0 1 N N N 10.422 -29.030 11.390 -2.563 -1.649 1.261 H10 41M 35 41M H11 H11 H 0 1 N N N 10.164 -27.396 10.690 -2.685 -1.335 -0.486 H11 41M 36 41M H12 H12 H 0 1 N N N 11.750 -27.699 9.111 -1.474 0.808 -0.186 H12 41M 37 41M H13 H13 H 0 1 N N N 11.192 -29.366 8.741 -1.352 0.494 1.562 H13 41M 38 41M H14 H14 H 0 1 N N N 12.357 -30.191 10.778 -0.071 -1.578 1.101 H14 41M 39 41M H15 H15 H 0 1 N N N 13.482 -29.419 9.610 -0.192 -1.264 -0.647 H15 41M 40 41M H16 H16 H 0 1 N N N 13.254 -29.878 12.745 2.406 -1.379 0.058 H16 41M 41 41M H17 H17 H 0 1 N N N 14.885 -27.704 13.534 3.409 1.212 -0.453 H17 41M 42 41M H18 H18 H 0 1 N N N 13.193 -27.249 13.928 3.531 0.898 1.294 H18 41M 43 41M H19 H19 H 0 1 N N N 14.540 -29.834 14.863 4.813 -1.174 0.833 H19 41M 44 41M H20 H20 H 0 1 N N N 14.458 -28.327 15.838 4.691 -0.861 -0.915 H20 41M 45 41M H21 H21 H 0 1 N N N 11.849 -29.196 14.699 5.902 1.282 -0.614 H21 41M 46 41M H22 H22 H 0 1 N N N 12.566 -30.350 15.874 6.023 0.969 1.134 H22 41M 47 41M H23 H23 H 0 1 N N N 12.804 -27.552 16.774 7.305 -1.104 0.673 H23 41M 48 41M H24 H24 H 0 1 N N N 11.096 -28.031 16.489 7.183 -0.790 -1.075 H24 41M 49 41M H25 H25 H 0 1 N N N 12.299 -30.238 17.794 8.468 1.107 0.939 H25 41M 50 41M H26 H26 H 0 1 N N N 15.137 -29.096 19.502 9.706 -0.865 1.799 H26 41M 51 41M H27 H27 H 0 1 N N N 14.457 -30.224 18.376 10.978 -1.467 0.881 H27 41M 52 41M H28 H28 H 0 1 N N N 10.779 -29.575 19.554 9.197 2.199 -1.048 H28 41M 53 41M H29 H29 H 0 1 N N N 10.564 -28.103 18.881 8.426 1.082 -2.008 H29 41M 54 # # 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 41M O22 C2 DOUB N N 1 41M C2 N1 SING N N 2 41M C2 N3 SING N N 3 41M N1 C4 SING N N 4 41M C11 C12 SING N N 5 41M C11 C10 SING N N 6 41M C9 C10 SING N N 7 41M C9 C8 SING N N 8 41M C12 C13 SING N N 9 41M N3 C5 SING N N 10 41M C4 C8 SING N N 11 41M C4 C5 SING N N 12 41M C8 S7 SING N N 13 41M O23 C13 DOUB N N 14 41M S7 C6 SING N N 15 41M C13 N14 SING N N 16 41M C5 C6 SING N N 17 41M N14 C15 SING N N 18 41M C15 C16 SING N N 19 41M C16 C17 SING N N 20 41M C17 C18 SING N N 21 41M C18 C19 SING N N 22 41M C19 N24 SING N N 23 41M C19 C20 SING N N 24 41M C20 N21 SING N N 25 41M C20 O25 DOUB N N 26 41M N1 H1 SING N N 27 41M N3 H2 SING N N 28 41M C4 H3 SING N N 29 41M C5 H4 SING N N 30 41M C6 H5 SING N N 31 41M C6 H6 SING N N 32 41M C8 H7 SING N N 33 41M C9 H8 SING N N 34 41M C9 H9 SING N N 35 41M C10 H10 SING N N 36 41M C10 H11 SING N N 37 41M C11 H12 SING N N 38 41M C11 H13 SING N N 39 41M C12 H14 SING N N 40 41M C12 H15 SING N N 41 41M N14 H16 SING N N 42 41M C15 H17 SING N N 43 41M C15 H18 SING N N 44 41M C16 H19 SING N N 45 41M C16 H20 SING N N 46 41M C17 H21 SING N N 47 41M C17 H22 SING N N 48 41M C18 H23 SING N N 49 41M C18 H24 SING N N 50 41M C19 H25 SING N N 51 41M N21 H26 SING N N 52 41M N21 H27 SING N N 53 41M N24 H28 SING N N 54 41M N24 H29 SING N N 55 # # 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 41M SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N" 41M InChI InChI 1.03 "InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1" 41M InChIKey InChI 1.03 BFTIPPVTTJTHLM-MNXVOIDGSA-N 41M SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O" 41M SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(N)=O" 41M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2" 41M SMILES "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2" # # 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 41M "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide" 41M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azanyl-hexanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41M "Create component" 2015-01-13 RCSB 41M "Modify synonyms" 2015-02-26 RCSB 41M "Initial release" 2015-03-04 RCSB 41M "Other modification" 2019-12-08 RCSB 41M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 41M _pdbx_chem_comp_synonyms.name N-epsilon-Biotinyl-lysine-amid _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##