data_8OM # _chem_comp.id 8OM _chem_comp.name ;(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-07-07 _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 513.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OM _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 5UWK _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 8OM C12 C1 C 0 1 Y N N -7.122 3.491 17.007 -2.470 -0.458 -1.033 C12 8OM 1 8OM C13 C2 C 0 1 Y N N -7.766 3.793 15.799 -3.826 -0.714 -1.051 C13 8OM 2 8OM C8 C3 C 0 1 N N N -4.559 0.774 22.521 3.936 0.311 0.209 C8 8OM 3 8OM C7 C4 C 0 1 Y N N -6.202 0.597 19.130 0.477 -0.750 1.281 C7 8OM 4 8OM C6 C5 C 0 1 Y N N -5.542 0.235 20.296 1.834 -0.498 1.298 C6 8OM 5 8OM C4 C6 C 0 1 Y N N -5.656 2.514 21.065 1.720 0.323 -0.953 C4 8OM 6 8OM C2 C7 C 0 1 Y N N -6.617 1.920 18.914 -0.267 -0.470 0.136 C2 8OM 7 8OM C1 C8 C 0 1 N N N -5.907 2.675 13.298 -5.739 1.887 0.315 C1 8OM 8 8OM O2 O1 O 0 1 N N N -5.427 1.621 13.791 -5.475 3.076 -0.251 O2 8OM 9 8OM O1 O2 O 0 1 N N N -5.395 3.793 13.500 -5.076 1.502 1.249 O1 8OM 10 8OM C21 C9 C 0 1 N N S -7.132 2.581 12.410 -6.861 1.032 -0.215 C21 8OM 11 8OM C22 C10 C 0 1 N N N -6.681 2.725 10.949 -8.181 1.797 -0.101 C22 8OM 12 8OM C17 C11 C 0 1 N N N -5.570 1.725 10.647 -8.095 3.088 -0.916 C17 8OM 13 8OM C9 C12 C 0 1 N N N -7.791 2.493 9.927 -9.321 0.929 -0.639 C9 8OM 14 8OM N18 N1 N 0 1 N N N -8.136 3.633 12.721 -6.943 -0.204 0.566 N18 8OM 15 8OM S17 S1 S 0 1 N N N -9.315 3.211 13.756 -6.178 -1.573 0.032 S17 8OM 16 8OM O19 O3 O 0 1 N N N -10.049 2.049 13.301 -6.417 -2.574 1.013 O19 8OM 17 8OM O20 O4 O 0 1 N N N -10.199 4.345 13.885 -6.534 -1.724 -1.335 O20 8OM 18 8OM C14 C13 C 0 1 Y N N -8.605 2.870 15.173 -4.447 -1.248 0.063 C14 8OM 19 8OM C15 C14 C 0 1 Y N N -8.790 1.632 15.796 -3.713 -1.529 1.202 C15 8OM 20 8OM C16 C15 C 0 1 Y N N -8.163 1.335 17.005 -2.357 -1.276 1.232 C16 8OM 21 8OM C11 C16 C 0 1 Y N N -7.313 2.261 17.629 -1.726 -0.738 0.112 C11 8OM 22 8OM C5 C17 C 0 1 Y N N -5.264 1.193 21.260 2.454 0.038 0.184 C5 8OM 23 8OM C3 C18 C 0 1 Y N N -6.328 2.873 19.891 0.364 0.064 -0.985 C3 8OM 24 8OM S10 S2 S 0 1 N N N -5.716 0.610 23.848 4.829 -1.153 -0.370 S10 8OM 25 8OM C28 C19 C 0 1 N N N -4.810 0.127 25.214 6.487 -0.570 -0.241 C28 8OM 26 8OM N31 N2 N 0 1 N N N -3.499 -0.195 25.056 6.712 0.651 0.199 N31 8OM 27 8OM C34 C20 C 0 1 N N N -2.764 -0.573 26.125 7.950 1.136 0.313 C34 8OM 28 8OM C37 C21 C 0 1 N N N -1.310 -0.966 26.184 8.431 2.490 0.790 C37 8OM 29 8OM C36 C22 C 0 1 N N N -1.050 -1.146 27.688 9.887 2.599 0.288 C36 8OM 30 8OM C35 C23 C 0 1 N N N -2.370 -1.047 28.479 10.306 1.116 0.183 C35 8OM 31 8OM C33 C24 C 0 1 N N N -3.362 -0.621 27.441 9.016 0.358 -0.031 C33 8OM 32 8OM C32 C25 C 0 1 N N N -4.783 -0.262 27.573 8.786 -0.948 -0.502 C32 8OM 33 8OM N29 N3 N 0 1 N N N -5.421 0.087 26.430 7.515 -1.392 -0.593 N29 8OM 34 8OM O38 O5 O 0 1 N N N -5.373 -0.276 28.676 9.719 -1.668 -0.817 O38 8OM 35 8OM H1 H1 H 0 1 N N N -6.469 4.222 17.461 -1.985 -0.045 -1.905 H1 8OM 36 8OM H2 H2 H 0 1 N N N -7.610 4.760 15.343 -4.403 -0.497 -1.938 H2 8OM 37 8OM H3 H3 H 0 1 N N N -4.060 -0.192 22.354 4.161 1.155 -0.443 H3 8OM 38 8OM H4 H4 H 0 1 N N N -3.808 1.533 22.786 4.245 0.546 1.227 H4 8OM 39 8OM H5 H5 H 0 1 N N N -6.399 -0.151 18.377 -0.007 -1.168 2.151 H5 8OM 40 8OM H6 H6 H 0 1 N N N -5.245 -0.792 20.453 2.412 -0.719 2.183 H6 8OM 41 8OM H7 H7 H 0 1 N N N -5.442 3.259 21.817 2.210 0.741 -1.820 H7 8OM 42 8OM H8 H8 H 0 1 N N N -4.658 1.834 14.306 -4.746 3.588 0.124 H8 8OM 43 8OM H9 H9 H 0 1 N N N -7.592 1.590 12.540 -6.670 0.790 -1.261 H9 8OM 44 8OM H10 H10 H 0 1 N N N -6.284 3.741 10.808 -8.372 2.039 0.945 H10 8OM 45 8OM H11 H11 H 0 1 N N N -4.748 1.861 11.365 -7.905 2.846 -1.962 H11 8OM 46 8OM H12 H12 H 0 1 N N N -5.965 0.702 10.731 -9.036 3.633 -0.835 H12 8OM 47 8OM H13 H13 H 0 1 N N N -5.196 1.890 9.626 -7.283 3.707 -0.533 H13 8OM 48 8OM H14 H14 H 0 1 N N N -8.614 3.199 10.113 -9.382 0.009 -0.058 H14 8OM 49 8OM H15 H15 H 0 1 N N N -7.395 2.651 8.913 -10.262 1.473 -0.558 H15 8OM 50 8OM H16 H16 H 0 1 N N N -8.164 1.462 10.019 -9.131 0.687 -1.685 H16 8OM 51 8OM H17 H17 H 0 1 N N N -7.649 4.413 13.114 -7.446 -0.222 1.395 H17 8OM 52 8OM H18 H18 H 0 1 N N N -9.429 0.894 15.333 -4.203 -1.946 2.069 H18 8OM 53 8OM H19 H19 H 0 1 N N N -8.334 0.375 17.470 -1.785 -1.495 2.122 H19 8OM 54 8OM H20 H20 H 0 1 N N N -6.626 3.900 19.740 -0.207 0.283 -1.875 H20 8OM 55 8OM H21 H21 H 0 1 N N N -1.134 -1.905 25.639 7.821 3.282 0.356 H21 8OM 56 8OM H22 H22 H 0 1 N N N -0.597 -2.133 27.862 9.926 3.083 -0.688 H22 8OM 57 8OM H23 H23 H 0 1 N N N -2.293 -0.299 29.282 10.975 0.971 -0.666 H23 8OM 58 8OM H24 H24 H 0 1 N N N -0.671 -0.174 25.766 8.401 2.540 1.878 H24 8OM 59 8OM H25 H25 H 0 1 N N N -0.361 -0.361 28.033 10.509 3.128 1.010 H25 8OM 60 8OM H26 H26 H 0 1 N N N -2.645 -2.021 28.911 10.789 0.793 1.105 H26 8OM 61 8OM H27 H27 H 0 1 N N N -6.390 0.328 26.482 7.334 -2.291 -0.911 H27 8OM 62 # 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 8OM C9 C22 SING N N 1 8OM C17 C22 SING N N 2 8OM C22 C21 SING N N 3 8OM C21 N18 SING N N 4 8OM C21 C1 SING N N 5 8OM N18 S17 SING N N 6 8OM C1 O1 DOUB N N 7 8OM C1 O2 SING N N 8 8OM O19 S17 DOUB N N 9 8OM S17 O20 DOUB N N 10 8OM S17 C14 SING N N 11 8OM C14 C15 DOUB Y N 12 8OM C14 C13 SING Y N 13 8OM C15 C16 SING Y N 14 8OM C13 C12 DOUB Y N 15 8OM C16 C11 DOUB Y N 16 8OM C12 C11 SING Y N 17 8OM C11 C2 SING N N 18 8OM C2 C7 DOUB Y N 19 8OM C2 C3 SING Y N 20 8OM C7 C6 SING Y N 21 8OM C3 C4 DOUB Y N 22 8OM C6 C5 DOUB Y N 23 8OM C4 C5 SING Y N 24 8OM C5 C8 SING N N 25 8OM C8 S10 SING N N 26 8OM S10 C28 SING N N 27 8OM N31 C28 DOUB N N 28 8OM N31 C34 SING N N 29 8OM C28 N29 SING N N 30 8OM C34 C37 SING N N 31 8OM C34 C33 DOUB N N 32 8OM C37 C36 SING N N 33 8OM N29 C32 SING N N 34 8OM C33 C32 SING N N 35 8OM C33 C35 SING N N 36 8OM C32 O38 DOUB N N 37 8OM C36 C35 SING N N 38 8OM C12 H1 SING N N 39 8OM C13 H2 SING N N 40 8OM C8 H3 SING N N 41 8OM C8 H4 SING N N 42 8OM C7 H5 SING N N 43 8OM C6 H6 SING N N 44 8OM C4 H7 SING N N 45 8OM O2 H8 SING N N 46 8OM C21 H9 SING N N 47 8OM C22 H10 SING N N 48 8OM C17 H11 SING N N 49 8OM C17 H12 SING N N 50 8OM C17 H13 SING N N 51 8OM C9 H14 SING N N 52 8OM C9 H15 SING N N 53 8OM C9 H16 SING N N 54 8OM N18 H17 SING N N 55 8OM C15 H18 SING N N 56 8OM C16 H19 SING N N 57 8OM C3 H20 SING N N 58 8OM C37 H21 SING N N 59 8OM C36 H22 SING N N 60 8OM C35 H23 SING N N 61 8OM C37 H24 SING N N 62 8OM C36 H25 SING N N 63 8OM C35 H26 SING N N 64 8OM N29 H27 SING N N 65 # 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 8OM SMILES ACDLabs 12.01 "c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O" 8OM InChI InChI 1.03 "InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1" 8OM InChIKey InChI 1.03 GPMDDUDPGNYEJM-QFIPXVFZSA-N 8OM SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O" 8OM SMILES CACTVS 3.385 "CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O" 8OM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3" 8OM SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3" # 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 8OM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine" 8OM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-methyl-2-[[4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]phenyl]sulfonylamino]butanoic 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 8OM "Create component" 2017-02-22 RCSB 8OM "Modify formula" 2017-02-24 RCSB 8OM "Initial release" 2017-07-12 RCSB #