data_A6B # _chem_comp.id A6B _chem_comp.name "(3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H44 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 504.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6B _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 3P6P _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 A6B C1 C1 C 0 1 N N N -1.337 -26.407 23.497 -9.314 0.185 -0.138 C1 A6B 1 A6B C2 C2 C 0 1 N N N -1.379 -25.017 24.166 -10.514 1.120 -0.305 C2 A6B 2 A6B C3 C3 C 0 1 N N N -1.920 -23.971 23.174 -11.807 0.302 -0.269 C3 A6B 3 A6B C4 C4 C 0 1 N N N -3.333 -24.367 22.736 -11.912 -0.427 1.072 C4 A6B 4 A6B C5 C5 C 0 1 N N N -3.316 -25.759 22.068 -10.712 -1.361 1.240 C5 A6B 5 A6B C6 C6 C 0 1 N N N -2.756 -26.808 23.054 -9.419 -0.544 1.204 C6 A6B 6 A6B C7 C7 C 0 1 N N N -0.421 -26.331 22.273 -9.302 -0.838 -1.275 C7 A6B 7 A6B C8 C8 C 0 1 N N N -0.996 -23.912 21.957 -11.795 -0.721 -1.406 C8 A6B 8 A6B C9 C9 C 0 1 N N N -2.386 -25.644 20.848 -10.700 -2.385 0.102 C9 A6B 9 A6B C10 C10 C 0 1 N N N -0.950 -25.279 21.271 -10.595 -1.656 -1.239 C10 A6B 10 A6B C11 C11 C 0 1 N N N -0.797 -27.418 24.487 -8.041 0.991 -0.173 C11 A6B 11 A6B N12 N12 N 0 1 N N N -0.841 -28.714 24.134 -6.850 0.374 -0.044 N12 A6B 12 A6B O13 O13 O 0 1 N N N -0.335 -27.033 25.551 -8.089 2.194 -0.318 O13 A6B 13 A6B C14 C14 C 0 1 N N N -0.452 -29.793 25.047 -5.612 1.157 -0.078 C14 A6B 14 A6B C15 C15 C 0 1 N N N -1.615 -30.372 25.843 -4.412 0.222 0.089 C15 A6B 15 A6B C16 C16 C 0 1 N N N -2.514 -31.166 24.901 -3.120 1.040 0.053 C16 A6B 16 A6B C17 C17 C 0 1 N N N -3.597 -31.935 25.642 -1.920 0.105 0.221 C17 A6B 17 A6B C18 C18 C 0 1 N N N -4.211 -32.958 24.692 -0.628 0.923 0.185 C18 A6B 18 A6B C19 C19 C 0 1 N N N -5.613 -33.361 25.138 0.572 -0.012 0.352 C19 A6B 19 A6B C21 C21 C 0 1 N N N -12.458 -39.842 26.575 11.076 -1.915 -0.393 C21 A6B 20 A6B N22 N22 N 0 1 N N N -11.630 -38.820 26.336 10.184 -1.546 0.537 N22 A6B 21 A6B C23 C23 C 0 1 N N S -12.239 -37.540 26.670 10.480 -0.169 0.965 C23 A6B 22 A6B C24 C24 C 0 1 N N R -13.529 -37.936 27.399 11.705 0.225 0.130 C24 A6B 23 A6B N25 N25 N 0 1 N N N -13.599 -39.401 27.171 11.978 -0.969 -0.686 N25 A6B 24 A6B C26 C26 C 0 1 N N N -13.493 -37.609 28.924 11.421 1.421 -0.799 C26 A6B 25 A6B S27 S27 S 0 1 N N N -11.973 -36.679 29.143 9.599 1.333 -1.028 S27 A6B 26 A6B C28 C28 C 0 1 N N S -11.337 -36.619 27.500 9.259 0.725 0.674 C28 A6B 27 A6B O29 O29 O 0 1 N N N -12.210 -41.031 26.285 11.070 -3.011 -0.920 O29 A6B 28 A6B C30 C30 C 0 1 N N N -9.855 -36.994 27.447 7.966 -0.092 0.711 C30 A6B 29 A6B C31 C31 C 0 1 N N N -9.028 -35.854 26.861 6.767 0.842 0.543 C31 A6B 30 A6B C32 C32 C 0 1 N N N -8.347 -35.053 27.967 5.474 0.025 0.579 C32 A6B 31 A6B C33 C33 C 0 1 N N N -7.757 -33.755 27.432 4.274 0.960 0.412 C33 A6B 32 A6B C34 C34 C 0 1 N N N -6.240 -33.807 27.457 3.001 0.154 0.447 C34 A6B 33 A6B O35 O35 O 0 1 N N N -5.626 -33.516 28.474 3.049 -1.049 0.592 O35 A6B 34 A6B N36 N36 N 0 1 N N N -5.617 -34.180 26.337 1.810 0.771 0.318 N36 A6B 35 A6B H2 H2 H 0 1 N N N -2.037 -25.057 25.047 -10.523 1.849 0.505 H2 A6B 36 A6B H2A H2A H 0 1 N N N -0.363 -24.732 24.476 -10.439 1.640 -1.260 H2A A6B 37 A6B H3 H3 H 0 1 N N N -1.956 -22.982 23.655 -12.661 0.968 -0.388 H3 A6B 38 A6B H4 H4 H 0 1 N N N -3.990 -24.397 23.618 -11.920 0.302 1.882 H4 A6B 39 A6B H4A H4A H 0 1 N N N -3.710 -23.625 22.017 -12.833 -1.009 1.098 H4A A6B 40 A6B H5 H5 H 0 1 N N N -4.328 -26.074 21.774 -10.787 -1.881 2.195 H5 A6B 41 A6B H6 H6 H 0 1 N N N -2.719 -27.790 22.559 -8.565 -1.210 1.323 H6 A6B 42 A6B H6A H6A H 0 1 N N N -3.410 -26.864 23.936 -9.428 0.185 2.014 H6A A6B 43 A6B H7 H7 H 0 1 N N N 0.591 -26.046 22.596 -9.228 -0.319 -2.230 H7 A6B 44 A6B H7A H7A H 0 1 N N N -0.391 -27.315 21.782 -8.448 -1.504 -1.155 H7A A6B 45 A6B H8 H8 H 0 1 N N N -1.375 -23.161 21.248 -12.716 -1.304 -1.381 H8 A6B 46 A6B H8A H8A H 0 1 N N N 0.017 -23.634 22.282 -11.720 -0.202 -2.362 H8A A6B 47 A6B H9 H9 H 0 1 N N N -2.367 -26.610 20.323 -9.845 -3.051 0.222 H9 A6B 48 A6B H9A H9A H 0 1 N N N -2.771 -24.859 20.180 -11.621 -2.967 0.128 H9A A6B 49 A6B H10 H10 H 0 1 N N N -0.288 -25.253 20.393 -10.587 -2.385 -2.049 H10 A6B 50 A6B HN12 HN12 H 0 0 N N N -1.151 -28.951 23.213 -6.812 -0.588 0.072 HN12 A6B 51 A6B H14 H14 H 0 1 N N N -0.011 -30.604 24.449 -5.537 1.676 -1.034 H14 A6B 52 A6B H14A H14A H 0 0 N N N 0.282 -29.389 25.760 -5.621 1.886 0.732 H14A A6B 53 A6B H15 H15 H 0 1 N N N -1.229 -31.034 26.632 -4.487 -0.297 1.045 H15 A6B 54 A6B H15A H15A H 0 0 N N N -2.191 -29.556 26.303 -4.404 -0.507 -0.721 H15A A6B 55 A6B H16 H16 H 0 1 N N N -2.998 -30.464 24.206 -3.045 1.559 -0.902 H16 A6B 56 A6B H16A H16A H 0 0 N N N -1.892 -31.885 24.348 -3.128 1.769 0.863 H16A A6B 57 A6B H17 H17 H 0 1 N N N -3.158 -32.451 26.509 -1.995 -0.414 1.176 H17 A6B 58 A6B H17A H17A H 0 0 N N N -4.374 -31.239 25.990 -1.912 -0.624 -0.589 H17A A6B 59 A6B H18 H18 H 0 1 N N N -4.272 -32.517 23.686 -0.553 1.442 -0.771 H18 A6B 60 A6B H18A H18A H 0 0 N N N -3.573 -33.854 24.674 -0.636 1.652 0.995 H18A A6B 61 A6B H19 H19 H 0 1 N N N -6.186 -32.445 25.344 0.497 -0.531 1.308 H19 A6B 62 A6B H19A H19A H 0 0 N N N -6.081 -33.937 24.326 0.581 -0.741 -0.458 H19A A6B 63 A6B HN22 HN22 H 0 0 N N N -10.704 -38.922 25.972 9.460 -2.097 0.873 HN22 A6B 64 A6B H23 H23 H 0 1 N N N -12.427 -36.930 25.774 10.724 -0.149 2.027 H23 A6B 65 A6B H24 H24 H 0 1 N N N -14.402 -37.381 27.026 12.552 0.439 0.781 H24 A6B 66 A6B HN25 HN25 H 0 0 N N N -14.374 -39.981 27.420 12.697 -1.056 -1.332 HN25 A6B 67 A6B H26 H26 H 0 1 N N N -14.369 -37.016 29.225 11.706 2.358 -0.321 H26 A6B 68 A6B H26A H26A H 0 0 N N N -13.488 -38.528 29.528 11.936 1.300 -1.752 H26A A6B 69 A6B H28 H28 H 0 1 N N N -11.360 -35.600 27.087 9.212 1.556 1.379 H28 A6B 70 A6B H30 H30 H 0 1 N N N -9.502 -37.206 28.467 7.975 -0.821 -0.100 H30 A6B 71 A6B H30A H30A H 0 0 N N N -9.733 -37.887 26.816 7.891 -0.612 1.666 H30A A6B 72 A6B H31 H31 H 0 1 N N N -8.258 -36.274 26.197 6.758 1.572 1.353 H31 A6B 73 A6B H31A H31A H 0 0 N N N -9.691 -35.186 26.291 6.841 1.362 -0.412 H31A A6B 74 A6B H32 H32 H 0 1 N N N -9.091 -34.812 28.740 5.483 -0.704 -0.231 H32 A6B 75 A6B H32A H32A H 0 0 N N N -7.537 -35.660 28.397 5.399 -0.495 1.535 H32A A6B 76 A6B H33 H33 H 0 1 N N N -8.095 -33.606 26.396 4.266 1.689 1.222 H33 A6B 77 A6B H33A H33A H 0 0 N N N -8.099 -32.919 28.060 4.349 1.479 -0.544 H33A A6B 78 A6B HN36 HN36 H 0 0 N N N -5.135 -35.056 26.323 1.772 1.733 0.202 HN36 A6B 79 # 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 A6B C1 C2 SING N N 1 A6B C1 C6 SING N N 2 A6B C1 C7 SING N N 3 A6B C1 C11 SING N N 4 A6B C2 C3 SING N N 5 A6B C3 C4 SING N N 6 A6B C3 C8 SING N N 7 A6B C4 C5 SING N N 8 A6B C5 C6 SING N N 9 A6B C5 C9 SING N N 10 A6B C7 C10 SING N N 11 A6B C8 C10 SING N N 12 A6B C9 C10 SING N N 13 A6B C11 N12 SING N N 14 A6B C11 O13 DOUB N N 15 A6B N12 C14 SING N N 16 A6B C14 C15 SING N N 17 A6B C15 C16 SING N N 18 A6B C16 C17 SING N N 19 A6B C17 C18 SING N N 20 A6B C18 C19 SING N N 21 A6B C19 N36 SING N N 22 A6B C21 N22 SING N N 23 A6B C21 N25 SING N N 24 A6B C21 O29 DOUB N N 25 A6B N22 C23 SING N N 26 A6B C23 C24 SING N N 27 A6B C23 C28 SING N N 28 A6B C24 N25 SING N N 29 A6B C24 C26 SING N N 30 A6B C26 S27 SING N N 31 A6B S27 C28 SING N N 32 A6B C28 C30 SING N N 33 A6B C30 C31 SING N N 34 A6B C31 C32 SING N N 35 A6B C32 C33 SING N N 36 A6B C33 C34 SING N N 37 A6B C34 O35 DOUB N N 38 A6B C34 N36 SING N N 39 A6B C2 H2 SING N N 40 A6B C2 H2A SING N N 41 A6B C3 H3 SING N N 42 A6B C4 H4 SING N N 43 A6B C4 H4A SING N N 44 A6B C5 H5 SING N N 45 A6B C6 H6 SING N N 46 A6B C6 H6A SING N N 47 A6B C7 H7 SING N N 48 A6B C7 H7A SING N N 49 A6B C8 H8 SING N N 50 A6B C8 H8A SING N N 51 A6B C9 H9 SING N N 52 A6B C9 H9A SING N N 53 A6B C10 H10 SING N N 54 A6B N12 HN12 SING N N 55 A6B C14 H14 SING N N 56 A6B C14 H14A SING N N 57 A6B C15 H15 SING N N 58 A6B C15 H15A SING N N 59 A6B C16 H16 SING N N 60 A6B C16 H16A SING N N 61 A6B C17 H17 SING N N 62 A6B C17 H17A SING N N 63 A6B C18 H18 SING N N 64 A6B C18 H18A SING N N 65 A6B C19 H19 SING N N 66 A6B C19 H19A SING N N 67 A6B N22 HN22 SING N N 68 A6B C23 H23 SING N N 69 A6B C24 H24 SING N N 70 A6B N25 HN25 SING N N 71 A6B C26 H26 SING N N 72 A6B C26 H26A SING N N 73 A6B C28 H28 SING N N 74 A6B C30 H30 SING N N 75 A6B C30 H30A SING N N 76 A6B C31 H31 SING N N 77 A6B C31 H31A SING N N 78 A6B C32 H32 SING N N 79 A6B C32 H32A SING N N 80 A6B C33 H33 SING N N 81 A6B C33 H33A SING N N 82 A6B N36 HN36 SING N N 83 # 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 A6B SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)CC(C4)C5" A6B SMILES_CANONICAL CACTVS 3.370 "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" A6B SMILES CACTVS 3.370 "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" A6B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2" A6B SMILES "OpenEye OEToolkits" 1.7.0 "C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5" A6B InChI InChI 1.03 "InChI=1S/C27H44N4O3S/c32-23(8-4-3-7-22-24-21(17-35-22)30-26(34)31-24)28-9-5-1-2-6-10-29-25(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h18-22,24H,1-17H2,(H,28,32)(H,29,33)(H2,30,31,34)/t18-,19+,20-,21-,22-,24-,27-/m0/s1" A6B InChIKey InChI 1.03 NNMHABAHPQWWQL-NXADIFAKSA-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 A6B "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" A6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[6-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]hexyl]adamantane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6B "Create component" 2010-10-12 RCSB A6B "Modify descriptor" 2011-06-04 RCSB #