data_7B6 # _chem_comp.id 7B6 _chem_comp.name "(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H40 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2016-10-21 _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 436.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B6 _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 5LYF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7B6 C2 C1 C 0 1 N N N 57.130 36.483 49.464 -6.389 -0.224 2.657 C2 7B6 1 7B6 C3 C2 C 0 1 N N N 58.576 36.735 49.074 -6.133 0.849 1.596 C3 7B6 2 7B6 C7 C3 C 0 1 N N N 59.946 37.674 44.791 -3.138 2.229 -2.131 C7 7B6 3 7B6 C8 C4 C 0 1 N N N 61.729 41.145 41.782 5.930 -0.370 1.489 C8 7B6 4 7B6 C10 C5 C 0 1 N N S 61.948 42.632 41.465 7.103 0.221 0.649 C10 7B6 5 7B6 C11 C6 C 0 1 N N N 62.935 37.716 44.745 -1.061 0.598 -0.372 C11 7B6 6 7B6 C14 C7 C 0 1 N N R 65.090 38.181 43.571 1.206 -0.114 0.169 C14 7B6 7 7B6 C15 C8 C 0 1 N N N 64.659 38.889 42.305 2.394 0.545 0.821 C15 7B6 8 7B6 C19 C9 C 0 1 N N R 63.825 41.674 40.740 5.363 1.755 0.392 C19 7B6 9 7B6 C20 C10 C 0 1 N N N 64.335 42.623 41.807 5.493 1.069 -1.003 C20 7B6 10 7B6 C21 C11 C 0 1 N N N 66.597 38.102 43.980 1.046 -1.534 0.715 C21 7B6 11 7B6 C22 C12 C 0 1 N N N 67.536 39.324 44.051 -0.081 -2.245 -0.036 C22 7B6 12 7B6 C24 C13 C 0 1 N N N 68.292 41.565 43.157 -0.814 -3.129 -2.255 C24 7B6 13 7B6 C27 C14 C 0 1 N N N 62.683 42.472 40.186 6.862 1.758 0.855 C27 7B6 14 7B6 C26 C15 C 0 1 N N N 63.042 43.252 42.357 6.646 0.054 -0.832 C26 7B6 15 7B6 C18 C16 C 0 1 N N S 63.034 40.485 41.314 4.776 0.645 1.322 C18 7B6 16 7B6 N17 N1 N 0 1 N N N 63.654 39.759 42.449 3.621 0.005 0.687 N17 7B6 17 7B6 O16 O1 O 0 1 N N N 65.168 38.568 41.247 2.245 1.561 1.467 O16 7B6 18 7B6 C23 C17 C 0 1 N N N 67.239 40.442 43.028 0.313 -2.418 -1.504 C23 7B6 19 7B6 C25 C18 C 0 1 N N N 68.305 42.198 44.575 -1.057 -4.503 -1.628 C25 7B6 20 7B6 C28 C19 C 0 1 N N N 68.578 41.127 45.655 -1.452 -4.331 -0.160 C28 7B6 21 7B6 C29 C20 C 0 1 N N N 67.650 39.872 45.500 -0.324 -3.619 0.591 C29 7B6 22 7B6 N13 N2 N 0 1 N N N 64.142 38.311 44.745 -0.003 0.660 0.461 N13 7B6 23 7B6 O12 O2 O 0 1 N N N 62.513 37.169 43.713 -1.012 -0.101 -1.365 O12 7B6 24 7B6 N10 N3 N 0 1 N N N 62.186 37.798 45.868 -2.174 1.310 -0.103 N10 7B6 25 7B6 C6 C21 C 0 1 N N S 60.792 37.233 45.998 -3.324 1.242 -1.008 C6 7B6 26 7B6 O8 O3 O 0 1 N N N 59.011 36.936 44.355 -4.074 2.342 -3.087 O8 7B6 27 7B6 O9 O4 O 0 1 N N N 60.287 38.755 44.323 -2.146 2.918 -2.172 O9 7B6 28 7B6 C5 C22 C 0 1 N N N 60.131 37.699 47.339 -4.600 1.582 -0.236 C5 7B6 29 7B6 C4 C23 C 0 1 N N N 58.760 37.050 47.592 -4.856 0.509 0.824 C4 7B6 30 7B6 N1 N4 N 0 1 N N N 56.417 35.582 48.535 -7.615 0.103 3.397 N1 7B6 31 7B6 H1 H1 H 0 1 N N N 56.602 37.448 49.487 -6.504 -1.193 2.172 H1 7B6 32 7B6 H2 H2 H 0 1 N N N 57.114 36.032 50.467 -5.546 -0.260 3.347 H2 7B6 33 7B6 H3 H3 H 0 1 N N N 59.163 35.837 49.315 -6.976 0.885 0.905 H3 7B6 34 7B6 H4 H4 H 0 1 N N N 58.952 37.587 49.660 -6.018 1.819 2.080 H4 7B6 35 7B6 H5 H5 H 0 1 N N N 60.866 40.747 41.228 5.638 -1.345 1.100 H5 7B6 36 7B6 H6 H6 H 0 1 N N N 61.575 40.991 42.860 6.217 -0.450 2.538 H6 7B6 37 7B6 H7 H7 H 0 1 N N N 61.023 43.225 41.405 8.098 -0.157 0.887 H7 7B6 38 7B6 H8 H8 H 0 1 N N N 64.912 37.134 43.285 1.359 -0.154 -0.910 H8 7B6 39 7B6 H9 H9 H 0 1 N N N 64.582 41.385 39.996 4.842 2.712 0.405 H9 7B6 40 7B6 H10 H10 H 0 1 N N N 64.876 42.078 42.595 4.568 0.554 -1.261 H10 7B6 41 7B6 H11 H11 H 0 1 N N N 64.994 43.389 41.373 5.745 1.805 -1.766 H11 7B6 42 7B6 H12 H12 H 0 1 N N N 66.610 37.657 44.986 1.978 -2.083 0.576 H12 7B6 43 7B6 H13 H13 H 0 1 N N N 67.064 37.408 43.266 0.804 -1.490 1.776 H13 7B6 44 7B6 H14 H14 H 0 1 N N N 68.537 38.946 43.797 -0.992 -1.650 0.028 H14 7B6 45 7B6 H15 H15 H 0 1 N N N 69.286 41.144 42.948 -1.725 -2.534 -2.191 H15 7B6 46 7B6 H16 H16 H 0 1 N N N 68.064 42.350 42.421 -0.533 -3.252 -3.301 H16 7B6 47 7B6 H17 H17 H 0 1 N N N 63.007 43.434 39.762 6.967 2.053 1.899 H17 7B6 48 7B6 H18 H18 H 0 1 N N N 62.105 41.916 39.434 7.491 2.361 0.200 H18 7B6 49 7B6 H19 H19 H 0 1 N N N 63.061 44.347 42.256 7.465 0.290 -1.512 H19 7B6 50 7B6 H20 H20 H 0 1 N N N 62.890 42.984 43.413 6.288 -0.961 -1.007 H20 7B6 51 7B6 H21 H21 H 0 1 N N N 62.808 39.780 40.501 4.496 1.067 2.286 H21 7B6 52 7B6 H22 H22 H 0 1 N N N 63.302 39.929 43.370 3.740 -0.808 0.171 H22 7B6 53 7B6 H23 H23 H 0 1 N N N 66.238 40.856 43.220 0.486 -1.439 -1.952 H23 7B6 54 7B6 H24 H24 H 0 1 N N N 67.274 40.024 42.011 1.224 -3.013 -1.568 H24 7B6 55 7B6 H25 H25 H 0 1 N N N 69.093 42.964 44.620 -1.860 -5.010 -2.162 H25 7B6 56 7B6 H26 H26 H 0 1 N N N 67.328 42.665 44.770 -0.146 -5.098 -1.692 H26 7B6 57 7B6 H27 H27 H 0 1 N N N 69.626 40.803 45.575 -2.363 -3.736 -0.095 H27 7B6 58 7B6 H28 H28 H 0 1 N N N 68.407 41.573 46.646 -1.625 -5.310 0.288 H28 7B6 59 7B6 H29 H29 H 0 1 N N N 66.642 40.147 45.843 0.587 -4.214 0.527 H29 7B6 60 7B6 H30 H30 H 0 1 N N N 68.048 39.070 46.139 -0.605 -3.497 1.637 H30 7B6 61 7B6 H31 H31 H 0 1 N N N 64.420 38.852 45.539 -0.042 1.218 1.254 H31 7B6 62 7B6 H32 H32 H 0 1 N N N 62.580 38.262 46.662 -2.213 1.867 0.690 H32 7B6 63 7B6 H33 H33 H 0 1 N N N 60.850 36.135 46.005 -3.404 0.235 -1.418 H33 7B6 64 7B6 H34 H34 H 0 1 N N N 58.607 37.349 43.601 -3.910 2.989 -3.787 H34 7B6 65 7B6 H35 H35 H 0 1 N N N 60.802 37.436 48.170 -4.485 2.551 0.248 H35 7B6 66 7B6 H36 H36 H 0 1 N N N 60.001 38.791 47.304 -5.443 1.618 -0.927 H36 7B6 67 7B6 H37 H37 H 0 1 N N N 57.968 37.742 47.269 -4.013 0.473 1.515 H37 7B6 68 7B6 H38 H38 H 0 1 N N N 58.690 36.117 47.013 -4.971 -0.461 0.340 H38 7B6 69 7B6 H39 H39 H 0 1 N N N 55.475 35.458 48.847 -7.806 -0.591 4.104 H39 7B6 70 7B6 H40 H40 H 0 1 N N N 56.414 35.982 47.619 -7.558 1.025 3.802 H40 7B6 71 # 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 7B6 C27 C19 SING N N 1 7B6 C27 C10 SING N N 2 7B6 C19 C18 SING N N 3 7B6 C19 C20 SING N N 4 7B6 O16 C15 DOUB N N 5 7B6 C18 C8 SING N N 6 7B6 C18 N17 SING N N 7 7B6 C10 C8 SING N N 8 7B6 C10 C26 SING N N 9 7B6 C20 C26 SING N N 10 7B6 C15 N17 SING N N 11 7B6 C15 C14 SING N N 12 7B6 C23 C24 SING N N 13 7B6 C23 C22 SING N N 14 7B6 C24 C25 SING N N 15 7B6 C14 C21 SING N N 16 7B6 C14 N13 SING N N 17 7B6 O12 C11 DOUB N N 18 7B6 C21 C22 SING N N 19 7B6 C22 C29 SING N N 20 7B6 O9 C7 DOUB N N 21 7B6 O8 C7 SING N N 22 7B6 C25 C28 SING N N 23 7B6 C11 N13 SING N N 24 7B6 C11 N10 SING N N 25 7B6 C7 C6 SING N N 26 7B6 C29 C28 SING N N 27 7B6 N10 C6 SING N N 28 7B6 C6 C5 SING N N 29 7B6 C5 C4 SING N N 30 7B6 C4 C3 SING N N 31 7B6 N1 C2 SING N N 32 7B6 C3 C2 SING N N 33 7B6 C2 H1 SING N N 34 7B6 C2 H2 SING N N 35 7B6 C3 H3 SING N N 36 7B6 C3 H4 SING N N 37 7B6 C8 H5 SING N N 38 7B6 C8 H6 SING N N 39 7B6 C10 H7 SING N N 40 7B6 C14 H8 SING N N 41 7B6 C19 H9 SING N N 42 7B6 C20 H10 SING N N 43 7B6 C20 H11 SING N N 44 7B6 C21 H12 SING N N 45 7B6 C21 H13 SING N N 46 7B6 C22 H14 SING N N 47 7B6 C24 H15 SING N N 48 7B6 C24 H16 SING N N 49 7B6 C27 H17 SING N N 50 7B6 C27 H18 SING N N 51 7B6 C26 H19 SING N N 52 7B6 C26 H20 SING N N 53 7B6 C18 H21 SING N N 54 7B6 N17 H22 SING N N 55 7B6 C23 H23 SING N N 56 7B6 C23 H24 SING N N 57 7B6 C25 H25 SING N N 58 7B6 C25 H26 SING N N 59 7B6 C28 H27 SING N N 60 7B6 C28 H28 SING N N 61 7B6 C29 H29 SING N N 62 7B6 C29 H30 SING N N 63 7B6 N13 H31 SING N N 64 7B6 N10 H32 SING N N 65 7B6 C6 H33 SING N N 66 7B6 O8 H34 SING N N 67 7B6 C5 H35 SING N N 68 7B6 C5 H36 SING N N 69 7B6 C4 H37 SING N N 70 7B6 C4 H38 SING N N 71 7B6 N1 H39 SING N N 72 7B6 N1 H40 SING N N 73 # 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 7B6 InChI InChI 1.03 "InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1" 7B6 InChIKey InChI 1.03 HKPGTWCJLYFZSN-LJDSDSDDSA-N 7B6 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)C(O)=O" 7B6 SMILES CACTVS 3.385 "NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O" 7B6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)C[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)NC(=O)N[C@@H](CCCCN)C(=O)O" 7B6 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CC(C(=O)NC2CC3CCC2C3)NC(=O)NC(CCCCN)C(=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 7B6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]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 7B6 "Create component" 2016-09-28 EBI 7B6 "Initial release" 2016-10-26 RCSB #