data_XNV # _chem_comp.id XNV _chem_comp.name "ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "AG7404, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 525.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XNV _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 3Q3Y _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 XNV C01 C01 C 0 1 N N N -18.394 28.585 -26.546 8.253 -4.585 -0.378 C01 XNV 1 XNV C02 C02 C 0 1 N N N -17.267 27.538 -26.646 7.877 -3.330 0.412 C02 XNV 2 XNV O03 O03 O 0 1 N N N -17.660 26.367 -27.382 6.626 -2.796 -0.097 O03 XNV 3 XNV C04 C04 C 0 1 N N N -16.988 25.194 -27.114 6.153 -1.686 0.493 C04 XNV 4 XNV C05 C05 C 0 1 N N N -17.751 24.011 -27.696 4.860 -1.074 0.019 C05 XNV 5 XNV C06 C06 C 0 1 N N N -18.263 22.912 -26.720 4.550 0.171 0.852 C06 XNV 6 XNV C07 C07 C 0 1 N N R -19.506 23.383 -25.904 3.237 0.793 0.371 C07 XNV 7 XNV N08 N08 N 0 1 N N N -20.678 23.385 -26.770 2.133 -0.134 0.633 N08 XNV 8 XNV C09 C09 C 0 1 N N N -21.480 24.493 -26.881 1.037 -0.114 -0.150 C09 XNV 9 XNV C10 C10 C 0 1 N N S -22.633 24.392 -27.890 -0.145 -0.987 0.186 C10 XNV 10 XNV N11 N11 N 0 1 N N N -23.815 25.122 -27.414 -1.200 -0.784 -0.810 N11 XNV 11 XNV C12 C12 C 0 1 N N N -24.543 24.462 -26.374 -2.408 -0.334 -0.418 C12 XNV 12 XNV C13 C13 C 0 1 N N N -25.778 25.081 -25.899 -3.430 -0.137 -1.372 C13 XNV 13 XNV N14 N14 N 0 1 N N N -26.534 24.325 -24.990 -4.689 0.331 -0.976 N14 XNV 14 XNV C15 C15 C 0 1 N N N -27.910 24.074 -25.202 -5.414 -0.365 -0.079 C15 XNV 15 XNV C16 C16 C 0 1 Y N N -28.478 23.085 -24.235 -6.790 0.071 0.261 C16 XNV 16 XNV N17 N17 N 0 1 Y N N -27.796 22.487 -23.263 -7.433 1.102 -0.229 N17 XNV 17 XNV O18 O18 O 0 1 Y N N -28.653 21.663 -22.631 -8.541 1.199 0.244 O18 XNV 18 XNV C19 C19 C 0 1 Y N N -29.908 21.746 -23.140 -8.790 0.225 1.132 C19 XNV 19 XNV C20 C20 C 0 1 N N N -31.052 20.972 -22.612 -10.061 0.028 1.917 C20 XNV 20 XNV C21 C21 C 0 1 Y N N -29.852 22.642 -24.184 -7.681 -0.549 1.181 C21 XNV 21 XNV O22 O22 O 0 1 N N N -28.595 24.610 -26.068 -4.941 -1.351 0.452 O22 XNV 22 XNV C23 C23 C 0 1 N N N -26.149 26.316 -26.397 -3.175 -0.408 -2.689 C23 XNV 23 XNV C24 C24 C 0 1 N N N -25.360 26.936 -27.397 -1.906 -0.875 -3.059 C24 XNV 24 XNV C25 C25 C 0 1 N N N -24.229 26.355 -27.869 -0.948 -1.048 -2.119 C25 XNV 25 XNV O26 O26 O 0 1 N N N -24.113 23.383 -25.944 -2.618 -0.098 0.761 O26 XNV 26 XNV C27 C27 C 0 1 N N N -22.164 24.848 -29.275 0.287 -2.454 0.180 C27 XNV 27 XNV C28 C28 C 0 1 N N N -23.250 24.625 -30.208 -0.835 -3.297 0.625 C28 XNV 28 XNV C29 C29 C 0 1 N N N -24.125 24.445 -30.969 -1.730 -3.970 0.979 C29 XNV 29 XNV O30 O30 O 0 1 N N N -21.309 25.517 -26.239 1.001 0.606 -1.125 O30 XNV 30 XNV C31 C31 C 0 1 N N N -19.754 22.521 -24.640 2.991 2.105 1.118 C31 XNV 31 XNV C32 C32 C 0 1 N N S -20.900 22.961 -23.756 4.063 3.124 0.728 C32 XNV 32 XNV C33 C33 C 0 1 N N N -20.652 24.328 -23.049 3.933 4.403 1.587 C33 XNV 33 XNV C34 C34 C 0 1 N N N -21.488 24.259 -21.784 4.296 5.505 0.567 C34 XNV 34 XNV N35 N35 N 0 1 N N N -21.424 22.828 -21.489 3.976 4.942 -0.749 N35 XNV 35 XNV C36 C36 C 0 1 N N N -21.130 22.063 -22.581 3.845 3.605 -0.690 C36 XNV 36 XNV O37 O37 O 0 1 N N N -21.110 20.844 -22.622 3.590 2.889 -1.635 O37 XNV 37 XNV O38 O38 O 0 1 N N N -16.295 25.146 -26.125 6.764 -1.179 1.403 O38 XNV 38 XNV H10 H10 H 0 1 N N N -22.941 23.340 -27.984 -0.522 -0.723 1.174 H10 XNV 39 XNV H20 H20 H 0 1 N N N -31.833 21.664 -22.264 -10.774 0.810 1.657 H20 XNV 40 XNV H20A H20A H 0 0 N N N -31.458 20.330 -23.407 -10.488 -0.946 1.678 H20A XNV 41 XNV H20B H20B H 0 0 N N N -30.716 20.347 -21.772 -9.841 0.077 2.983 H20B XNV 42 XNV H01 H01 H 0 1 N N N -18.687 28.905 -27.557 7.468 -5.333 -0.269 H01 XNV 43 XNV H21 H21 H 0 1 N N N -30.663 22.948 -24.828 -7.512 -1.431 1.781 H21 XNV 44 XNV H31 H31 H 0 1 N N N -19.973 21.497 -24.978 2.007 2.494 0.854 H31 XNV 45 XNV H01A H01A H 0 0 N N N -19.262 28.142 -26.035 8.369 -4.331 -1.432 H01A XNV 46 XNV H31A H31A H 0 0 N N N -18.838 22.557 -24.033 3.034 1.925 2.192 H31A XNV 47 XNV H01B H01B H 0 0 N N N -18.037 29.455 -25.975 9.192 -4.987 0.003 H01B XNV 48 XNV H02 H02 H 0 1 N N N -16.988 27.230 -25.628 7.761 -3.585 1.465 H02 XNV 49 XNV H32 H32 H 0 1 N N N -21.735 22.976 -24.472 5.057 2.690 0.837 H32 XNV 50 XNV H02A H02A H 0 0 N N N -16.410 27.999 -27.159 8.662 -2.583 0.302 H02A XNV 51 XNV H23 H23 H 0 1 N N N -27.037 26.806 -26.025 -3.943 -0.264 -3.435 H23 XNV 52 XNV H33 H33 H 0 1 N N N -19.586 24.466 -22.814 2.913 4.527 1.950 H33 XNV 53 XNV H33A H33A H 0 0 N N N -20.965 25.168 -23.687 4.641 4.390 2.416 H33A XNV 54 XNV HN14 HN14 H 0 0 N N N -26.090 23.955 -24.174 -5.038 1.156 -1.347 HN14 XNV 55 XNV H24 H24 H 0 1 N N N -25.666 27.893 -27.793 -1.691 -1.093 -4.095 H24 XNV 56 XNV H34 H34 H 0 1 N N N -21.073 24.874 -20.972 3.700 6.399 0.750 H34 XNV 57 XNV H34A H34A H 0 0 N N N -22.519 24.610 -21.942 5.359 5.741 0.629 H34A XNV 58 XNV H05 H05 H 0 1 N N N -17.070 23.513 -28.402 4.953 -0.795 -1.031 H05 XNV 59 XNV H25 H25 H 0 1 N N N -23.642 26.869 -28.616 0.029 -1.403 -2.413 H25 XNV 60 XNV HN35 HN35 H 0 0 N N N -21.580 22.447 -20.578 3.873 5.466 -1.559 HN35 XNV 61 XNV H05A H05A H 0 0 N N N -18.638 24.425 -28.198 4.052 -1.797 0.132 H05A XNV 62 XNV H06 H06 H 0 1 N N N -18.544 22.025 -27.307 4.457 -0.108 1.902 H06 XNV 63 XNV H07 H07 H 0 1 N N N -19.307 24.403 -25.544 3.300 0.990 -0.699 H07 XNV 64 XNV H27 H27 H 0 1 N N N -21.902 25.916 -29.251 0.581 -2.743 -0.829 H27 XNV 65 XNV H27A H27A H 0 0 N N N -21.280 24.270 -29.582 1.131 -2.587 0.857 H27A XNV 66 XNV HN08 HN08 H 0 0 N N N -20.902 22.563 -27.294 2.191 -0.761 1.370 HN08 XNV 67 XNV H29 H29 H 0 1 N N N -24.915 24.282 -31.656 -2.530 -4.571 1.296 H29 XNV 68 XNV H06A H06A H 0 0 N N N -17.455 22.664 -26.016 5.358 0.894 0.739 H06A XNV 69 # # 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 XNV H01B C01 SING N N 1 XNV C02 C01 SING N N 2 XNV H01 C01 SING N N 3 XNV C01 H01A SING N N 4 XNV O03 C02 SING N N 5 XNV H02A C02 SING N N 6 XNV C02 H02 SING N N 7 XNV O03 C04 SING N N 8 XNV C05 C04 SING N N 9 XNV C04 O38 DOUB N N 10 XNV H05A C05 SING N N 11 XNV H05 C05 SING N N 12 XNV C05 C06 SING N N 13 XNV C06 H06 SING N N 14 XNV C06 C07 SING N N 15 XNV C06 H06A SING N N 16 XNV N08 C07 SING N N 17 XNV C07 H07 SING N N 18 XNV C07 C31 SING N N 19 XNV HN08 N08 SING N N 20 XNV C09 N08 SING N N 21 XNV C10 C09 SING N N 22 XNV C09 O30 DOUB N N 23 XNV C27 C10 SING N N 24 XNV H10 C10 SING N N 25 XNV C10 N11 SING N N 26 XNV C25 N11 SING N N 27 XNV N11 C12 SING N N 28 XNV C12 O26 DOUB N N 29 XNV C12 C13 SING N N 30 XNV C23 C13 DOUB N N 31 XNV C13 N14 SING N N 32 XNV C15 N14 SING N N 33 XNV N14 HN14 SING N N 34 XNV O22 C15 DOUB N N 35 XNV C15 C16 SING N N 36 XNV C16 C21 SING Y N 37 XNV C16 N17 DOUB Y N 38 XNV N17 O18 SING Y N 39 XNV C19 O18 SING Y N 40 XNV C21 C19 DOUB Y N 41 XNV C19 C20 SING N N 42 XNV H20B C20 SING N N 43 XNV C20 H20 SING N N 44 XNV C20 H20A SING N N 45 XNV H21 C21 SING N N 46 XNV C24 C23 SING N N 47 XNV C23 H23 SING N N 48 XNV C25 C24 DOUB N N 49 XNV H24 C24 SING N N 50 XNV H25 C25 SING N N 51 XNV C28 C27 SING N N 52 XNV H27 C27 SING N N 53 XNV C27 H27A SING N N 54 XNV C29 C28 TRIP N N 55 XNV H29 C29 SING N N 56 XNV H31 C31 SING N N 57 XNV C31 H31A SING N N 58 XNV C31 C32 SING N N 59 XNV H32 C32 SING N N 60 XNV C32 C33 SING N N 61 XNV C32 C36 SING N N 62 XNV H33 C33 SING N N 63 XNV C33 H33A SING N N 64 XNV C33 C34 SING N N 65 XNV H34 C34 SING N N 66 XNV C34 N35 SING N N 67 XNV C34 H34A SING N N 68 XNV C36 N35 SING N N 69 XNV N35 HN35 SING N N 70 XNV O37 C36 DOUB 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 XNV SMILES ACDLabs 12.01 "O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C" XNV InChI InChI 1.03 "InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1" XNV InChIKey InChI 1.03 WVFVHUYBPRBKRA-UEXGIBASSA-N XNV SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O" XNV SMILES CACTVS 3.370 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O" XNV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C" XNV SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C" # # 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 XNV "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" XNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "ethyl (4R)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanylidene-pyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XNV "Create component" 2011-01-14 RCSB XNV "Modify aromatic_flag" 2011-06-04 RCSB XNV "Modify descriptor" 2011-06-04 RCSB XNV "Modify synonyms" 2011-08-29 RCSB XNV "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XNV _pdbx_chem_comp_synonyms.name "AG7404, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##