data_CN8 # _chem_comp.id CN8 _chem_comp.name "(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 N8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-04 _chem_comp.pdbx_modified_date 2014-10-03 _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 488.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CN8 _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 4CP9 _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 CN8 O5 O5 O 0 1 N N N 27.238 18.787 -42.916 -8.269 2.416 -1.298 O5 CN8 1 CN8 C29 C29 C 0 1 N N N 27.512 19.990 -43.023 -8.701 1.599 -0.513 C29 CN8 2 CN8 N8 N8 N 0 1 N N N 27.715 20.576 -44.211 -9.568 1.979 0.447 N8 CN8 3 CN8 C30 C30 C 0 1 N N N 27.729 19.857 -45.478 -9.988 3.380 0.541 C30 CN8 4 CN8 C31 C31 C 0 1 N N N 28.062 20.817 -46.616 -10.966 3.541 1.706 C31 CN8 5 CN8 C27 C27 C 0 1 N N S 27.654 20.916 -41.816 -8.274 0.157 -0.614 C27 CN8 6 CN8 N7 N7 N 0 1 N N N 26.334 21.406 -41.357 -7.715 -0.107 -1.952 N7 CN8 7 CN8 C26 C26 C 0 1 N N N 25.927 20.544 -40.212 -6.304 -0.523 -1.799 C26 CN8 8 CN8 C28 C28 C 0 1 N N N 28.294 20.216 -40.616 -7.160 -0.133 0.413 C28 CN8 9 CN8 C25 C25 C 0 1 N N S 27.113 19.663 -39.825 -6.213 -1.089 -0.360 C25 CN8 10 CN8 N6 N6 N 0 1 N N N 26.843 18.278 -40.192 -4.844 -0.999 0.154 N6 CN8 11 CN8 C16 C16 C 0 1 N N N 25.924 17.481 -39.586 -3.962 -1.985 -0.102 C16 CN8 12 CN8 O4 O4 O 0 1 N N N 25.313 17.824 -38.578 -4.302 -2.947 -0.758 O4 CN8 13 CN8 C15 C15 C 0 1 N N S 25.546 16.142 -40.192 -2.553 -1.893 0.426 C15 CN8 14 CN8 N5 N5 N 0 1 N N N 25.944 15.932 -41.608 -2.001 -3.244 0.588 N5 CN8 15 CN8 C17 C17 C 0 1 N N N 24.958 16.497 -42.411 -2.403 -3.825 1.876 C17 CN8 16 CN8 C14 C14 C 0 1 N N N 26.029 14.993 -39.298 -1.689 -1.105 -0.561 C14 CN8 17 CN8 C12 C12 C 0 1 Y N N 27.518 14.721 -39.228 -0.314 -0.906 0.022 C12 CN8 18 CN8 N4 N4 N 0 1 Y N N 28.453 15.451 -38.566 -0.018 -0.357 1.206 N4 CN8 19 CN8 N3 N3 N 0 1 Y N N 29.709 14.839 -38.708 1.259 -0.360 1.359 N3 CN8 20 CN8 C13 C13 C 0 1 Y N N 28.147 13.602 -39.775 0.864 -1.254 -0.545 C13 CN8 21 CN8 N2 N2 N 0 1 Y N N 29.443 13.682 -39.459 1.828 -0.886 0.331 N2 CN8 22 CN8 C11 C11 C 0 1 N N N 30.592 12.828 -39.787 3.270 -1.062 0.144 C11 CN8 23 CN8 C10 C10 C 0 1 N N N 31.021 13.220 -41.196 3.974 0.287 0.309 C10 CN8 24 CN8 N1 N1 N 0 1 N N N 31.578 14.555 -41.177 5.416 0.111 0.122 N1 CN8 25 CN8 C9 C9 C 0 1 N N N 32.789 14.733 -40.676 6.242 1.171 0.222 C9 CN8 26 CN8 O1 O1 O 0 1 N N N 33.453 13.793 -40.274 5.791 2.273 0.467 O1 CN8 27 CN8 C4 C4 C 0 1 Y N N 33.360 16.114 -40.600 7.694 0.995 0.034 C4 CN8 28 CN8 C3 C3 C 0 1 Y N N 34.634 16.287 -40.092 8.553 2.093 0.137 C3 CN8 29 CN8 C2 C2 C 0 1 Y N N 35.163 17.553 -40.013 9.902 1.926 -0.038 C2 CN8 30 CN8 C1 C1 C 0 1 Y N N 34.414 18.647 -40.452 10.418 0.663 -0.318 C1 CN8 31 CN8 S1 S1 S 0 1 N N N 35.000 20.231 -40.419 12.153 0.452 -0.543 S1 CN8 32 CN8 C6 C6 C 0 1 Y N N 33.132 18.484 -40.981 9.565 -0.433 -0.422 C6 CN8 33 CN8 C5 C5 C 0 1 Y N N 32.598 17.211 -41.042 8.216 -0.273 -0.243 C5 CN8 34 CN8 H8 H8 H 0 1 N N N 27.866 21.564 -44.229 -9.913 1.326 1.075 H8 CN8 35 CN8 H27 H27 H 0 1 N N N 28.282 21.773 -42.101 -9.128 -0.496 -0.433 H27 CN8 36 CN8 H301 H301 H 0 0 N N N 28.488 19.062 -45.438 -9.115 4.010 0.710 H301 CN8 37 CN8 H302 H302 H 0 0 N N N 26.739 19.411 -45.655 -10.476 3.676 -0.387 H302 CN8 38 CN8 H311 H311 H 0 0 N N N 28.071 20.268 -47.569 -11.839 2.911 1.538 H311 CN8 39 CN8 H312 H312 H 0 0 N N N 27.303 21.612 -46.658 -10.478 3.245 2.635 H312 CN8 40 CN8 H313 H313 H 0 0 N N N 29.052 21.263 -46.441 -11.278 4.583 1.777 H313 CN8 41 CN8 H7 H7 H 0 1 N N N 26.404 22.359 -41.062 -8.250 -0.814 -2.435 H7 CN8 42 CN8 H281 H281 H 0 0 N N N 28.956 19.402 -40.948 -6.641 0.784 0.689 H281 CN8 43 CN8 H282 H282 H 0 0 N N N 28.868 20.931 -40.009 -7.568 -0.626 1.296 H282 CN8 44 CN8 H261 H261 H 0 0 N N N 25.638 21.174 -39.358 -6.055 -1.296 -2.526 H261 CN8 45 CN8 H262 H262 H 0 0 N N N 25.076 19.912 -40.507 -5.641 0.334 -1.912 H262 CN8 46 CN8 H25 H25 H 0 1 N N N 27.309 19.752 -38.746 -6.576 -2.116 -0.320 H25 CN8 47 CN8 H6 H6 H 0 1 N N N 27.373 17.886 -40.944 -4.572 -0.229 0.678 H6 CN8 48 CN8 H15 H15 H 0 1 N N N 24.447 16.098 -40.169 -2.559 -1.384 1.390 H15 CN8 49 CN8 H5 H5 H 0 1 N N N 26.823 16.375 -41.784 -2.275 -3.841 -0.178 H5 CN8 50 CN8 H141 H141 H 0 0 N N N 25.688 15.210 -38.275 -1.611 -1.657 -1.497 H141 CN8 51 CN8 H142 H142 H 0 0 N N N 25.545 14.073 -39.659 -2.148 -0.134 -0.750 H142 CN8 52 CN8 H171 H171 H 0 0 N N N 25.223 16.359 -43.470 -2.110 -3.155 2.684 H171 CN8 53 CN8 H172 H172 H 0 0 N N N 23.994 16.008 -42.207 -3.484 -3.963 1.892 H172 CN8 54 CN8 H173 H173 H 0 0 N N N 24.877 17.572 -42.191 -1.912 -4.789 2.009 H173 CN8 55 CN8 H13 H13 H 0 1 N N N 27.674 12.817 -40.347 1.007 -1.728 -1.505 H13 CN8 56 CN8 H111 H111 H 0 0 N N N 31.413 13.002 -39.076 3.650 -1.763 0.887 H111 CN8 57 CN8 H112 H112 H 0 0 N N N 30.300 11.768 -39.758 3.462 -1.452 -0.855 H112 CN8 58 CN8 H101 H101 H 0 0 N N N 31.780 12.511 -41.559 3.593 0.988 -0.434 H101 CN8 59 CN8 H102 H102 H 0 0 N N N 30.148 13.196 -41.865 3.781 0.677 1.308 H102 CN8 60 CN8 H1 H1 H 0 1 N N N 31.057 15.329 -41.536 5.776 -0.768 -0.074 H1 CN8 61 CN8 H3 H3 H 0 1 N N N 35.209 15.435 -39.760 8.153 3.073 0.354 H3 CN8 62 CN8 HA HA H 0 1 N N N 31.601 17.059 -41.427 7.555 -1.124 -0.319 HA CN8 63 CN8 H2 H2 H 0 1 N N N 36.155 17.701 -39.613 10.566 2.774 0.042 H2 CN8 64 CN8 HB HB H 0 1 N N N 33.997 20.900 -40.905 12.589 0.186 0.702 HB CN8 65 CN8 HC HC H 0 1 N N N 32.570 19.335 -41.335 9.968 -1.411 -0.640 HC CN8 66 # 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 CN8 O5 C29 DOUB N N 1 CN8 C29 N8 SING N N 2 CN8 C29 C27 SING N N 3 CN8 N8 C30 SING N N 4 CN8 C30 C31 SING N N 5 CN8 C27 N7 SING N N 6 CN8 C27 C28 SING N N 7 CN8 N7 C26 SING N N 8 CN8 C26 C25 SING N N 9 CN8 C28 C25 SING N N 10 CN8 C25 N6 SING N N 11 CN8 N6 C16 SING N N 12 CN8 C16 O4 DOUB N N 13 CN8 C16 C15 SING N N 14 CN8 C15 N5 SING N N 15 CN8 C15 C14 SING N N 16 CN8 N5 C17 SING N N 17 CN8 C14 C12 SING N N 18 CN8 C12 N4 SING Y N 19 CN8 C12 C13 DOUB Y N 20 CN8 N4 N3 DOUB Y N 21 CN8 N3 N2 SING Y N 22 CN8 C13 N2 SING Y N 23 CN8 N2 C11 SING N N 24 CN8 C11 C10 SING N N 25 CN8 C10 N1 SING N N 26 CN8 N1 C9 SING N N 27 CN8 C9 O1 DOUB N N 28 CN8 C9 C4 SING N N 29 CN8 C4 C3 SING Y N 30 CN8 C4 C5 DOUB Y N 31 CN8 C3 C2 DOUB Y N 32 CN8 C2 C1 SING Y N 33 CN8 C1 S1 SING N N 34 CN8 C1 C6 DOUB Y N 35 CN8 C6 C5 SING Y N 36 CN8 N8 H8 SING N N 37 CN8 C27 H27 SING N N 38 CN8 C30 H301 SING N N 39 CN8 C30 H302 SING N N 40 CN8 C31 H311 SING N N 41 CN8 C31 H312 SING N N 42 CN8 C31 H313 SING N N 43 CN8 N7 H7 SING N N 44 CN8 C28 H281 SING N N 45 CN8 C28 H282 SING N N 46 CN8 C26 H261 SING N N 47 CN8 C26 H262 SING N N 48 CN8 C25 H25 SING N N 49 CN8 N6 H6 SING N N 50 CN8 C15 H15 SING N N 51 CN8 N5 H5 SING N N 52 CN8 C14 H141 SING N N 53 CN8 C14 H142 SING N N 54 CN8 C17 H171 SING N N 55 CN8 C17 H172 SING N N 56 CN8 C17 H173 SING N N 57 CN8 C13 H13 SING N N 58 CN8 C11 H111 SING N N 59 CN8 C11 H112 SING N N 60 CN8 C10 H101 SING N N 61 CN8 C10 H102 SING N N 62 CN8 N1 H1 SING N N 63 CN8 C3 H3 SING N N 64 CN8 C5 HA SING N N 65 CN8 C2 H2 SING N N 66 CN8 S1 HB SING N N 67 CN8 C6 HC SING N N 68 # 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 CN8 SMILES ACDLabs 12.01 "O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3" CN8 InChI InChI 1.03 "InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1" CN8 InChIKey InChI 1.03 VTNMGGUGQYETGZ-SNRMKQJTSA-N CN8 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC" CN8 SMILES CACTVS 3.385 "CCNC(=O)[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC" CN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC" CN8 SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)C1CC(CN1)NC(=O)C(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC" # 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 CN8 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide" CN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-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 CN8 "Create component" 2014-02-04 EBI CN8 "Initial release" 2014-10-08 RCSB #