data_CVE # _chem_comp.id CVE _chem_comp.name "(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N7 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2018-04-27 _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 561.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVE _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 6F6R _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 CVE C4 C1 C 0 1 N N N -0.461 31.748 7.206 -2.444 1.273 0.124 C4 CVE 1 CVE C6 C2 C 0 1 N N N -2.378 30.338 7.976 -3.827 3.071 0.687 C6 CVE 2 CVE N1 N1 N 0 1 N N N -2.936 31.482 8.500 -2.923 3.950 0.218 N1 CVE 3 CVE C9 C3 C 0 1 N N R -0.395 29.256 7.013 -4.599 0.813 1.160 C9 CVE 4 CVE C10 C4 C 0 1 N N N 0.909 29.027 7.771 -3.990 -0.012 2.296 C10 CVE 5 CVE C11 C5 C 0 1 N N N -0.296 29.237 5.481 -5.046 -0.108 0.054 C11 CVE 6 CVE O7 O1 O 0 1 N N N -2.992 29.287 7.924 -4.871 3.480 1.158 O7 CVE 7 CVE C14 C6 C 0 1 N N N -4.272 31.376 9.086 -3.207 5.386 0.282 C14 CVE 8 CVE O8 O2 O 0 1 N N N 0.574 31.857 6.543 -2.237 0.074 0.079 O8 CVE 9 CVE C2 C7 C 0 1 N N N -2.304 32.691 8.453 -1.738 3.515 -0.318 C2 CVE 10 CVE C3 C8 C 0 1 N N N -1.123 32.925 7.817 -1.477 2.187 -0.376 C3 CVE 11 CVE N5 N2 N 0 1 N N N -1.102 30.476 7.440 -3.595 1.746 0.642 N5 CVE 12 CVE N12 N3 N 0 1 N N N 0.879 28.864 4.951 -5.972 -1.056 0.300 N12 CVE 13 CVE O13 O3 O 0 1 N N N -1.274 29.532 4.794 -4.573 0.004 -1.057 O13 CVE 14 CVE N15 N4 N 0 1 N N N -0.265 34.041 7.875 -0.269 1.720 -0.921 N15 CVE 15 CVE C16 C9 C 0 1 N N N -0.248 34.966 8.893 0.566 0.975 -0.170 C16 CVE 16 CVE C17 C10 C 0 1 Y N N 0.627 36.158 8.694 1.882 0.576 -0.705 C17 CVE 17 CVE O18 O4 O 0 1 N N N -0.825 34.776 9.962 0.234 0.630 0.948 O18 CVE 18 CVE C19 C11 C 0 1 Y N N 0.433 37.286 9.491 2.749 -0.197 0.073 C19 CVE 19 CVE C20 C12 C 0 1 Y N N 1.287 38.373 9.400 3.976 -0.567 -0.428 C20 CVE 20 CVE C21 C13 C 0 1 Y N N 2.355 38.353 8.508 4.354 -0.172 -1.709 C21 CVE 21 CVE C22 C14 C 0 1 Y N N 2.557 37.229 7.710 3.493 0.599 -2.485 C22 CVE 22 CVE C23 C15 C 0 1 Y N N 1.693 36.150 7.792 2.263 0.967 -1.992 C23 CVE 23 CVE N24 N5 N 0 1 N N N 3.197 39.484 8.458 5.596 -0.547 -2.213 N24 CVE 24 CVE C25 C16 C 0 1 Y N N 4.032 39.952 7.459 6.681 -0.680 -1.357 C25 CVE 25 CVE C26 C17 C 0 1 Y N N 4.806 41.117 7.733 7.903 -1.170 -1.851 C26 CVE 26 CVE N27 N6 N 0 1 Y N N 5.641 41.629 6.853 8.939 -1.302 -1.058 N27 CVE 27 CVE N28 N7 N 0 1 Y N N 4.109 39.313 6.301 6.560 -0.340 -0.088 N28 CVE 28 CVE C29 C18 C 0 1 Y N N 4.970 39.829 5.369 7.609 -0.463 0.734 C29 CVE 29 CVE C30 C19 C 0 1 Y N N 5.737 40.984 5.644 8.835 -0.968 0.235 C30 CVE 30 CVE C31 C20 C 0 1 Y N N 6.603 41.492 4.646 9.932 -1.095 1.104 C31 CVE 31 CVE C32 C21 C 0 1 Y N N 6.690 40.865 3.428 9.804 -0.732 2.410 C32 CVE 32 CVE C33 C22 C 0 1 Y N N 5.935 39.728 3.158 8.598 -0.237 2.901 C33 CVE 33 CVE C34 C23 C 0 1 Y N N 5.084 39.210 4.102 7.510 -0.116 2.092 C34 CVE 34 CVE C35 C24 C 0 1 N N S 1.044 28.544 3.533 -6.407 -1.951 -0.775 C35 CVE 35 CVE C36 C25 C 0 1 N N N 1.701 27.192 3.334 -7.522 -1.279 -1.579 C36 CVE 36 CVE O37 O5 O 0 1 N N N 0.286 29.596 0.963 -6.025 -5.156 1.121 O37 CVE 37 CVE C38 C26 C 0 1 N N N 1.485 29.693 1.320 -5.800 -3.979 0.516 C38 CVE 38 CVE C39 C27 C 0 1 N N N 1.796 29.660 2.814 -6.929 -3.257 -0.172 C39 CVE 39 CVE O40 O6 O 0 1 N N N 2.455 29.806 0.539 -4.691 -3.499 0.523 O40 CVE 40 CVE O41 O7 O 0 1 N N N 1.722 26.773 1.970 -8.669 -1.103 -0.746 O41 CVE 41 CVE H1 H1 H 0 1 N N N -1.047 28.411 7.279 -5.455 1.372 1.536 H1 CVE 42 CVE H2 H2 H 0 1 N N N 0.716 29.062 8.853 -4.737 -0.706 2.681 H2 CVE 43 CVE H3 H3 H 0 1 N N N 1.320 28.042 7.504 -3.134 -0.572 1.920 H3 CVE 44 CVE H4 H4 H 0 1 N N N 1.632 29.811 7.502 -3.667 0.654 3.096 H4 CVE 45 CVE H5 H5 H 0 1 N N N -4.587 32.361 9.462 -2.839 5.787 1.226 H5 CVE 46 CVE H6 H6 H 0 1 N N N -4.982 31.031 8.320 -2.709 5.891 -0.546 H6 CVE 47 CVE H7 H7 H 0 1 N N N -4.252 30.656 9.917 -4.282 5.547 0.212 H7 CVE 48 CVE H8 H8 H 0 1 N N N -2.775 33.522 8.957 -1.017 4.226 -0.693 H8 CVE 49 CVE H9 H9 H 0 1 N N N 1.676 28.802 5.551 -6.350 -1.146 1.189 H9 CVE 50 CVE H10 H10 H 0 1 N N N 0.379 34.170 7.121 -0.036 1.934 -1.838 H10 CVE 51 CVE H11 H11 H 0 1 N N N -0.392 37.312 10.187 2.456 -0.503 1.066 H11 CVE 52 CVE H12 H12 H 0 1 N N N 1.123 39.239 10.024 4.646 -1.164 0.172 H12 CVE 53 CVE H13 H13 H 0 1 N N N 3.391 37.199 7.025 3.788 0.900 -3.480 H13 CVE 54 CVE H14 H14 H 0 1 N N N 1.845 35.294 7.152 1.595 1.564 -2.595 H14 CVE 55 CVE H15 H15 H 0 1 N N N 3.189 40.043 9.287 5.703 -0.716 -3.162 H15 CVE 56 CVE H16 H16 H 0 1 N N N 4.704 41.596 8.695 7.989 -1.441 -2.893 H16 CVE 57 CVE H17 H17 H 0 1 N N N 7.195 42.373 4.843 10.873 -1.478 0.738 H17 CVE 58 CVE H18 H18 H 0 1 N N N 7.352 41.259 2.671 10.649 -0.831 3.075 H18 CVE 59 CVE H19 H19 H 0 1 N N N 6.020 39.247 2.194 8.521 0.043 3.941 H19 CVE 60 CVE H20 H20 H 0 1 N N N 4.501 38.329 3.877 6.581 0.270 2.486 H20 CVE 61 CVE H21 H21 H 0 1 N N N 0.042 28.488 3.082 -5.564 -2.166 -1.432 H21 CVE 62 CVE H22 H22 H 0 1 N N N 1.147 26.444 3.921 -7.178 -0.307 -1.934 H22 CVE 63 CVE H23 H23 H 0 1 N N N 2.737 27.250 3.698 -7.784 -1.906 -2.431 H23 CVE 64 CVE H24 H24 H 0 1 N N N 0.234 29.622 0.015 -5.270 -5.582 1.549 H24 CVE 65 CVE H25 H25 H 0 1 N N N 2.876 29.503 2.948 -7.713 -3.034 0.552 H25 CVE 66 CVE H26 H26 H 0 1 N N N 1.508 30.625 3.258 -7.334 -3.886 -0.964 H26 CVE 67 CVE H27 H27 H 0 1 N N N 2.143 25.924 1.906 -9.417 -0.681 -1.191 H27 CVE 68 # 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 CVE O40 C38 DOUB N N 1 CVE O37 C38 SING N N 2 CVE C38 C39 SING N N 3 CVE O41 C36 SING N N 4 CVE C39 C35 SING N N 5 CVE C33 C32 DOUB Y N 6 CVE C33 C34 SING Y N 7 CVE C36 C35 SING N N 8 CVE C32 C31 SING Y N 9 CVE C35 N12 SING N N 10 CVE C34 C29 DOUB Y N 11 CVE C31 C30 DOUB Y N 12 CVE O13 C11 DOUB N N 13 CVE N12 C11 SING N N 14 CVE C29 C30 SING Y N 15 CVE C29 N28 SING Y N 16 CVE C11 C9 SING N N 17 CVE C30 N27 SING Y N 18 CVE N28 C25 DOUB Y N 19 CVE O8 C4 DOUB N N 20 CVE N27 C26 DOUB Y N 21 CVE C9 N5 SING N N 22 CVE C9 C10 SING N N 23 CVE C4 N5 SING N N 24 CVE C4 C3 SING N N 25 CVE N5 C6 SING N N 26 CVE C25 C26 SING Y N 27 CVE C25 N24 SING N N 28 CVE C22 C23 DOUB Y N 29 CVE C22 C21 SING Y N 30 CVE C23 C17 SING Y N 31 CVE C3 N15 SING N N 32 CVE C3 C2 DOUB N N 33 CVE N15 C16 SING N N 34 CVE O7 C6 DOUB N N 35 CVE C6 N1 SING N N 36 CVE C2 N1 SING N N 37 CVE N24 C21 SING N N 38 CVE N1 C14 SING N N 39 CVE C21 C20 DOUB Y N 40 CVE C17 C16 SING N N 41 CVE C17 C19 DOUB Y N 42 CVE C16 O18 DOUB N N 43 CVE C20 C19 SING Y N 44 CVE C9 H1 SING N N 45 CVE C10 H2 SING N N 46 CVE C10 H3 SING N N 47 CVE C10 H4 SING N N 48 CVE C14 H5 SING N N 49 CVE C14 H6 SING N N 50 CVE C14 H7 SING N N 51 CVE C2 H8 SING N N 52 CVE N12 H9 SING N N 53 CVE N15 H10 SING N N 54 CVE C19 H11 SING N N 55 CVE C20 H12 SING N N 56 CVE C22 H13 SING N N 57 CVE C23 H14 SING N N 58 CVE N24 H15 SING N N 59 CVE C26 H16 SING N N 60 CVE C31 H17 SING N N 61 CVE C32 H18 SING N N 62 CVE C33 H19 SING N N 63 CVE C34 H20 SING N N 64 CVE C35 H21 SING N N 65 CVE C36 H22 SING N N 66 CVE C36 H23 SING N N 67 CVE O37 H24 SING N N 68 CVE C39 H25 SING N N 69 CVE C39 H26 SING N N 70 CVE O41 H27 SING N N 71 # 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 CVE InChI InChI 1.03 "InChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1" CVE InChIKey InChI 1.03 FDRYWPYDHDHBBU-QAPCUYQASA-N CVE SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O" CVE SMILES CACTVS 3.385 "C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O" CVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" CVE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" # 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 CVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-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 CVE "Create component" 2017-12-07 EBI CVE "Initial release" 2018-05-02 RCSB #