data_GY7 # _chem_comp.id GY7 _chem_comp.name "2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SRI-29731 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 468.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GY7 _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 5WE9 _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 GY7 C1 C1 C 0 1 Y N N -10.301 82.028 13.862 4.540 -1.059 -1.587 C1 GY7 1 GY7 C10 C2 C 0 1 Y N N -7.801 84.423 18.854 -6.121 -1.502 0.266 C10 GY7 2 GY7 C11 C3 C 0 1 Y N N -6.709 83.607 19.116 -6.386 -2.311 -0.823 C11 GY7 3 GY7 C12 C4 C 0 1 Y N N -5.489 83.832 18.499 -7.689 -2.667 -1.119 C12 GY7 4 GY7 C13 C5 C 0 1 Y N N -5.346 84.873 17.611 -8.726 -2.213 -0.326 C13 GY7 5 GY7 C14 C6 C 0 1 Y N N -6.417 85.691 17.340 -8.461 -1.403 0.762 C14 GY7 6 GY7 C15 C7 C 0 1 Y N N -7.639 85.468 17.957 -7.158 -1.053 1.062 C15 GY7 7 GY7 C16 C8 C 0 1 N N N -10.094 78.830 16.982 -0.432 3.091 -0.767 C16 GY7 8 GY7 C17 C9 C 0 1 N N N -9.523 77.946 16.066 0.986 3.362 -0.499 C17 GY7 9 GY7 C18 C10 C 0 1 N N N -5.465 80.095 15.344 2.394 1.421 2.978 C18 GY7 10 GY7 C19 C11 C 0 1 N N N -5.420 81.390 16.138 3.769 0.732 3.180 C19 GY7 11 GY7 C2 C12 C 0 1 Y N N -9.117 81.561 13.311 3.868 -1.605 -0.488 C2 GY7 12 GY7 C20 C13 C 0 1 N N N -5.893 82.396 15.113 4.125 0.319 1.730 C20 GY7 13 GY7 C21 C14 C 0 1 Y N N -9.211 80.434 12.509 4.319 -2.806 0.071 C21 GY7 14 GY7 C22 C15 C 0 1 Y N N -10.399 79.781 12.282 5.421 -3.444 -0.467 C22 GY7 15 GY7 C23 C16 C 0 1 Y N N -11.540 80.276 12.870 6.079 -2.897 -1.554 C23 GY7 16 GY7 C24 C17 C 0 1 Y N N -11.509 81.402 13.666 5.637 -1.712 -2.116 C24 GY7 17 GY7 C3 C18 C 0 1 N N N -7.802 82.244 13.549 2.693 -0.918 0.080 C3 GY7 18 GY7 C4 C19 C 0 1 N N S -6.838 80.197 14.664 1.751 0.587 1.850 C4 GY7 19 GY7 C5 C20 C 0 1 N N N -7.997 79.684 15.490 0.990 1.491 0.914 C5 GY7 20 GY7 C6 C21 C 0 1 N N N -9.586 80.091 17.116 -1.011 2.003 -0.133 C6 GY7 21 GY7 C7 C22 C 0 1 N N N -10.138 81.100 18.088 -2.438 1.681 -0.359 C7 GY7 22 GY7 C8 C23 C 0 1 N N N -10.139 83.492 18.641 -4.349 0.185 -0.140 C8 GY7 23 GY7 C9 C24 C 0 1 N N N -9.130 84.178 19.533 -4.701 -1.114 0.588 C9 GY7 24 GY7 F1 F1 F 0 1 N N N -10.283 83.132 14.642 4.113 0.100 -2.134 F1 GY7 25 GY7 F2 F2 F 0 1 N N N -8.091 79.934 11.940 3.678 -3.342 1.133 F2 GY7 26 GY7 N1 N1 N 0 1 N N N -6.919 81.646 14.366 2.842 -0.080 1.125 N1 GY7 27 GY7 N2 N2 N 0 1 N N N -8.554 80.518 16.368 -0.266 1.242 0.689 N2 GY7 28 GY7 N3 N3 N 0 1 N N N -9.587 82.313 17.981 -2.969 0.562 0.174 N3 GY7 29 GY7 N4 N4 N 0 1 N N N -8.465 78.421 15.322 1.639 2.537 0.348 N4 GY7 30 GY7 O1 O1 O 0 1 N N N -7.581 83.352 13.071 1.590 -1.107 -0.395 O1 GY7 31 GY7 O2 O2 O 0 1 N N N -11.018 80.802 18.902 -3.131 2.424 -1.026 O2 GY7 32 GY7 O3 O3 O 0 1 N N N -11.133 78.339 17.675 -1.152 3.880 -1.603 O3 GY7 33 GY7 O4 O4 O 0 1 N N N -9.918 76.779 15.898 1.556 4.303 -1.025 O4 GY7 34 GY7 H1 H1 H 0 1 N N N -6.812 82.786 19.810 -5.576 -2.666 -1.442 H1 GY7 35 GY7 H2 H2 H 0 1 N N N -4.649 83.189 18.716 -7.896 -3.299 -1.970 H2 GY7 36 GY7 H3 H3 H 0 1 N N N -4.396 85.047 17.128 -9.744 -2.490 -0.558 H3 GY7 37 GY7 H4 H4 H 0 1 N N N -6.307 86.510 16.645 -9.272 -1.048 1.381 H4 GY7 38 GY7 H5 H5 H 0 1 N N N -8.474 86.116 17.736 -6.951 -0.420 1.913 H5 GY7 39 GY7 H6 H6 H 0 1 N N N -5.408 79.217 16.004 1.796 1.364 3.888 H6 GY7 40 GY7 H7 H7 H 0 1 N N N -4.653 80.050 14.604 2.524 2.458 2.669 H7 GY7 41 GY7 H8 H8 H 0 1 N N N -4.399 81.616 16.479 4.502 1.433 3.578 H8 GY7 42 GY7 H9 H9 H 0 1 N N N -6.096 81.352 17.005 3.677 -0.143 3.824 H9 GY7 43 GY7 H10 H10 H 0 1 N N N -5.070 82.705 14.453 4.553 1.164 1.190 H10 GY7 44 GY7 H11 H11 H 0 1 N N N -6.326 83.283 15.599 4.821 -0.520 1.735 H11 GY7 45 GY7 H12 H12 H 0 1 N N N -10.436 78.901 11.657 5.770 -4.371 -0.037 H12 GY7 46 GY7 H13 H13 H 0 1 N N N -12.481 79.772 12.705 6.939 -3.400 -1.969 H13 GY7 47 GY7 H14 H14 H 0 1 N N N -12.411 81.782 14.123 6.157 -1.293 -2.964 H14 GY7 48 GY7 H15 H15 H 0 1 N N N -6.801 79.635 13.719 1.077 -0.156 2.276 H15 GY7 49 GY7 H16 H16 H 0 1 N N N -10.472 84.204 17.872 -4.451 0.038 -1.215 H16 GY7 50 GY7 H17 H17 H 0 1 N N N -11.000 83.184 19.253 -5.025 0.977 0.184 H17 GY7 51 GY7 H18 H18 H 0 1 N N N -9.545 85.147 19.849 -4.600 -0.967 1.663 H18 GY7 52 GY7 H19 H19 H 0 1 N N N -8.959 83.546 20.417 -4.026 -1.906 0.265 H19 GY7 53 GY7 H20 H20 H 0 1 N N N -8.762 82.417 17.426 -2.437 0.007 0.765 H20 GY7 54 GY7 H21 H21 H 0 1 N N N -8.034 77.824 14.646 2.578 2.687 0.543 H21 GY7 55 GY7 H22 H22 H 0 1 N N N -11.295 77.441 17.411 -0.646 4.609 -1.989 H22 GY7 56 # # 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 GY7 F2 C21 SING N N 1 GY7 C22 C21 DOUB Y N 2 GY7 C22 C23 SING Y N 3 GY7 C21 C2 SING Y N 4 GY7 C23 C24 DOUB Y N 5 GY7 O1 C3 DOUB N N 6 GY7 C2 C3 SING N N 7 GY7 C2 C1 DOUB Y N 8 GY7 C3 N1 SING N N 9 GY7 C24 C1 SING Y N 10 GY7 C1 F1 SING N N 11 GY7 N1 C4 SING N N 12 GY7 N1 C20 SING N N 13 GY7 C4 C18 SING N N 14 GY7 C4 C5 SING N N 15 GY7 C20 C19 SING N N 16 GY7 N4 C5 SING N N 17 GY7 N4 C17 SING N N 18 GY7 C18 C19 SING N N 19 GY7 C5 N2 DOUB N N 20 GY7 O4 C17 DOUB N N 21 GY7 C17 C16 SING N N 22 GY7 N2 C6 SING N N 23 GY7 C16 C6 DOUB N N 24 GY7 C16 O3 SING N N 25 GY7 C6 C7 SING N N 26 GY7 C14 C13 DOUB Y N 27 GY7 C14 C15 SING Y N 28 GY7 C13 C12 SING Y N 29 GY7 C15 C10 DOUB Y N 30 GY7 N3 C7 SING N N 31 GY7 N3 C8 SING N N 32 GY7 C7 O2 DOUB N N 33 GY7 C12 C11 DOUB Y N 34 GY7 C8 C9 SING N N 35 GY7 C10 C11 SING Y N 36 GY7 C10 C9 SING N N 37 GY7 C11 H1 SING N N 38 GY7 C12 H2 SING N N 39 GY7 C13 H3 SING N N 40 GY7 C14 H4 SING N N 41 GY7 C15 H5 SING N N 42 GY7 C18 H6 SING N N 43 GY7 C18 H7 SING N N 44 GY7 C19 H8 SING N N 45 GY7 C19 H9 SING N N 46 GY7 C20 H10 SING N N 47 GY7 C20 H11 SING N N 48 GY7 C22 H12 SING N N 49 GY7 C23 H13 SING N N 50 GY7 C24 H14 SING N N 51 GY7 C4 H15 SING N N 52 GY7 C8 H16 SING N N 53 GY7 C8 H17 SING N N 54 GY7 C9 H18 SING N N 55 GY7 C9 H19 SING N N 56 GY7 N3 H20 SING N N 57 GY7 N4 H21 SING N N 58 GY7 O3 H22 SING N N 59 # # 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 GY7 SMILES ACDLabs 12.01 "c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F" GY7 InChI InChI 1.03 "InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1" GY7 InChIKey InChI 1.03 XCPZFRIVOHADCX-KRWDZBQOSA-N GY7 SMILES_CANONICAL CACTVS 3.385 "OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4" GY7 SMILES CACTVS 3.385 "OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4" GY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O" GY7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)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 GY7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide" GY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{S})-1-[2,6-bis(fluoranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-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 GY7 "Create component" 2017-07-11 RCSB GY7 "Initial release" 2017-12-27 RCSB GY7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GY7 _pdbx_chem_comp_synonyms.name SRI-29731 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##