data_EVV # _chem_comp.id EVV _chem_comp.name "N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N4 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2018-08-03 _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 632.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVV _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 6BSL _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 EVV C17 C1 C 0 1 N N R 8.985 14.561 -4.018 6.327 -0.380 0.682 C17 EVV 1 EVV C21 C2 C 0 1 N N N 7.239 15.661 -2.485 6.270 0.021 3.147 C21 EVV 2 EVV C24 C3 C 0 1 N N N 6.784 16.930 -1.802 5.447 0.603 4.298 C24 EVV 3 EVV C01 C4 C 0 1 N N N 6.751 10.543 -8.470 8.972 -6.008 -0.367 C01 EVV 4 EVV C05 C5 C 0 1 N N N 7.809 11.016 -7.501 8.665 -4.558 -0.746 C05 EVV 5 EVV C08 C6 C 0 1 N N N 7.316 12.099 -6.567 7.751 -3.936 0.312 C08 EVV 6 EVV C11 C7 C 0 1 N N N 8.431 12.797 -5.815 7.443 -2.486 -0.067 C11 EVV 7 EVV C14 C8 C 0 1 N N N 7.976 14.035 -5.053 6.530 -1.865 0.991 C14 EVV 8 EVV C19 C9 C 0 1 N N R 8.550 15.824 -3.254 5.548 0.277 1.823 C19 EVV 9 EVV N28 N1 N 0 1 N N N 9.624 16.159 -2.293 5.459 1.720 1.586 N28 EVV 10 EVV O29 O1 O 0 1 N N N 9.992 15.267 -1.333 4.192 2.339 1.456 O29 EVV 11 EVV C31 C10 C 0 1 N N N 10.267 17.311 -2.346 6.583 2.458 1.492 C31 EVV 12 EVV O33 O2 O 0 1 N N N 11.147 17.531 -1.546 6.509 3.652 1.296 O33 EVV 13 EVV C34 C11 C 0 1 N N N 10.330 14.830 -4.705 5.553 -0.236 -0.603 C34 EVV 14 EVV O35 O3 O 0 1 N N N 10.471 15.775 -5.478 5.199 -1.223 -1.212 O35 EVV 15 EVV N36 N2 N 0 1 N N N 11.315 13.970 -4.432 5.255 0.990 -1.076 N36 EVV 16 EVV C38 C12 C 0 1 N N N 12.606 14.109 -5.065 4.503 1.130 -2.326 C38 EVV 17 EVV N41 N3 N 0 1 N N N 12.532 13.932 -6.498 3.078 1.284 -2.023 N41 EVV 18 EVV C43 C13 C 0 1 N N N 12.274 12.744 -7.052 2.536 2.515 -1.934 C43 EVV 19 EVV O44 O4 O 0 1 N N N 12.098 11.717 -6.394 3.231 3.499 -2.106 O44 EVV 20 EVV C45 C14 C 0 1 Y N N 12.181 12.717 -8.518 1.109 2.668 -1.631 C45 EVV 21 EVV C46 C15 C 0 1 Y N N 11.997 11.723 -9.416 0.432 3.861 -1.513 C46 EVV 22 EVV C48 C16 C 0 1 Y N N 11.960 12.323 -10.697 -0.899 3.543 -1.220 C48 EVV 23 EVV C50 C17 C 0 1 Y N N 12.118 13.659 -10.519 -0.983 2.181 -1.171 C50 EVV 24 EVV O51 O5 O 0 1 Y N N 12.237 13.928 -9.169 0.231 1.665 -1.426 O51 EVV 25 EVV C52 C18 C 0 1 Y N N 12.138 14.810 -11.432 -2.207 1.404 -0.890 C52 EVV 26 EVV C53 C19 C 0 1 Y N N 12.099 16.110 -10.935 -3.415 2.066 -0.646 C53 EVV 27 EVV C55 C20 C 0 1 Y N N 12.091 17.199 -11.788 -4.549 1.355 -0.385 C55 EVV 28 EVV C57 C21 C 0 1 Y N N 12.135 17.050 -13.175 -4.513 -0.043 -0.361 C57 EVV 29 EVV C58 C22 C 0 1 N N N 12.087 18.333 -13.948 -5.741 -0.809 -0.080 C58 EVV 30 EVV O59 O6 O 0 1 N N N 12.851 19.256 -13.674 -5.709 -2.024 -0.060 O59 EVV 31 EVV N60 N4 N 0 1 N N N 11.119 18.452 -14.874 -6.900 -0.161 0.154 N60 EVV 32 EVV C62 C23 C 0 1 N N S 10.908 19.690 -15.611 -8.120 -0.922 0.434 C62 EVV 33 EVV C64 C24 C 0 1 N N N 10.160 19.471 -16.933 -9.086 -0.057 1.245 C64 EVV 34 EVV C67 C25 C 0 1 N N N 10.889 18.621 -17.941 -8.483 0.239 2.594 C67 EVV 35 EVV O68 O7 O 0 1 N N N 10.402 17.628 -18.440 -7.393 -0.197 2.877 O68 EVV 36 EVV O70 O8 O 0 1 N N N 12.076 19.071 -18.247 -9.158 0.988 3.481 O70 EVV 37 EVV C71 C26 C 0 1 N N N 10.083 20.624 -14.720 -8.773 -1.320 -0.865 C71 EVV 38 EVV O72 O9 O 0 1 N N N 10.054 21.860 -15.136 -8.270 -1.001 -1.916 O72 EVV 39 EVV O74 O10 O 0 1 N N N 9.502 20.225 -13.720 -9.913 -2.029 -0.854 O74 EVV 40 EVV C75 C27 C 0 1 Y N N 12.160 15.742 -13.697 -3.307 -0.716 -0.606 C75 EVV 41 EVV O76 O11 O 0 1 N N N 12.192 15.644 -15.067 -3.266 -2.072 -0.584 O76 EVV 42 EVV C77 C28 C 0 1 N N N 12.331 14.364 -15.706 -2.003 -2.687 -0.842 C77 EVV 43 EVV C80 C29 C 0 1 N N N 13.743 13.935 -15.611 -2.154 -4.208 -0.776 C80 EVV 44 EVV C84 C30 C 0 1 Y N N 12.159 14.610 -12.809 -2.159 0.009 -0.875 C84 EVV 45 EVV H1 H1 H 0 1 N N N 9.144 13.764 -3.277 7.298 0.105 0.578 H1 EVV 46 EVV H2 H2 H 0 1 N N N 6.457 15.345 -3.191 7.250 0.497 3.124 H2 EVV 47 EVV H3 H3 H 0 1 N N N 7.378 14.883 -1.720 6.391 -1.053 3.294 H3 EVV 48 EVV H4 H4 H 0 1 N N N 5.840 16.742 -1.270 5.326 1.676 4.151 H4 EVV 49 EVV H5 H5 H 0 1 N N N 7.551 17.255 -1.084 4.467 0.127 4.321 H5 EVV 50 EVV H6 H6 H 0 1 N N N 6.630 17.717 -2.555 5.961 0.421 5.241 H6 EVV 51 EVV H7 H7 H 0 1 N N N 7.171 9.759 -9.118 8.043 -6.574 -0.311 H7 EVV 52 EVV H8 H8 H 0 1 N N N 5.896 10.136 -7.910 9.623 -6.450 -1.121 H8 EVV 53 EVV H9 H9 H 0 1 N N N 6.415 11.389 -9.088 9.470 -6.031 0.603 H9 EVV 54 EVV H10 H10 H 0 1 N N N 8.140 10.158 -6.898 9.594 -3.991 -0.802 H10 EVV 55 EVV H11 H11 H 0 1 N N N 8.660 11.410 -8.076 8.166 -4.534 -1.715 H11 EVV 56 EVV H12 H12 H 0 1 N N N 6.772 12.849 -7.159 6.821 -4.503 0.367 H12 EVV 57 EVV H13 H13 H 0 1 N N N 6.633 11.644 -5.835 8.249 -3.960 1.281 H13 EVV 58 EVV H14 H14 H 0 1 N N N 8.863 12.086 -5.095 8.373 -1.920 -0.123 H14 EVV 59 EVV H15 H15 H 0 1 N N N 9.202 13.099 -6.539 6.945 -2.462 -1.037 H15 EVV 60 EVV H16 H16 H 0 1 N N N 7.785 14.836 -5.783 6.988 -1.972 1.974 H16 EVV 61 EVV H17 H17 H 0 1 N N N 7.042 13.789 -4.526 5.565 -2.373 0.982 H17 EVV 62 EVV H18 H18 H 0 1 N N N 8.436 16.647 -3.975 4.544 -0.147 1.868 H18 EVV 63 EVV H19 H19 H 0 1 N N N 10.699 15.633 -0.814 4.235 3.293 1.302 H19 EVV 64 EVV H20 H20 H 0 1 N N N 10.011 18.047 -3.094 7.549 1.985 1.591 H20 EVV 65 EVV H21 H21 H 0 1 N N N 11.157 13.224 -3.785 5.539 1.780 -0.590 H21 EVV 66 EVV H22 H22 H 0 1 N N N 13.288 13.353 -4.649 4.856 2.009 -2.866 H22 EVV 67 EVV H23 H23 H 0 1 N N N 12.999 15.114 -4.852 4.650 0.242 -2.940 H23 EVV 68 EVV H24 H24 H 0 1 N N N 12.678 14.723 -7.092 2.524 0.499 -1.886 H24 EVV 69 EVV H25 H25 H 0 1 N N N 11.897 10.670 -9.197 0.847 4.852 -1.624 H25 EVV 70 EVV H26 H26 H 0 1 N N N 11.830 11.813 -11.640 -1.706 4.242 -1.058 H26 EVV 71 EVV H27 H27 H 0 1 N N N 12.075 16.271 -9.867 -3.449 3.146 -0.662 H27 EVV 72 EVV H28 H28 H 0 1 N N N 12.050 18.193 -11.369 -5.478 1.872 -0.197 H28 EVV 73 EVV H29 H29 H 0 1 N N N 10.527 17.668 -15.062 -6.926 0.808 0.138 H29 EVV 74 EVV H30 H30 H 0 1 N N N 11.876 20.167 -15.826 -7.868 -1.817 1.003 H30 EVV 75 EVV H31 H31 H 0 1 N N N 9.973 20.455 -17.387 -9.269 0.878 0.716 H31 EVV 76 EVV H32 H32 H 0 1 N N N 9.200 18.984 -16.706 -10.028 -0.589 1.377 H32 EVV 77 EVV H33 H33 H 0 1 N N N 12.471 18.506 -18.901 -8.730 1.151 4.333 H33 EVV 78 EVV H34 H34 H 0 1 N N N 9.041 20.948 -13.312 -10.294 -2.261 -1.712 H34 EVV 79 EVV H35 H35 H 0 1 N N N 12.040 14.445 -16.764 -1.654 -2.400 -1.834 H35 EVV 80 EVV H36 H36 H 0 1 N N N 11.686 13.628 -15.203 -1.280 -2.361 -0.095 H36 EVV 81 EVV H37 H37 H 0 1 N N N 13.863 12.955 -16.097 -2.502 -4.496 0.216 H37 EVV 82 EVV H38 H38 H 0 1 N N N 14.385 14.674 -16.113 -2.876 -4.535 -1.524 H38 EVV 83 EVV H39 H39 H 0 1 N N N 14.032 13.857 -14.552 -1.190 -4.678 -0.973 H39 EVV 84 EVV H40 H40 H 0 1 N N N 12.175 13.607 -13.210 -1.227 -0.502 -1.064 H40 EVV 85 # 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 EVV O68 C67 DOUB N N 1 EVV O70 C67 SING N N 2 EVV C67 C64 SING N N 3 EVV C64 C62 SING N N 4 EVV C77 C80 SING N N 5 EVV C77 O76 SING N N 6 EVV C62 N60 SING N N 7 EVV C62 C71 SING N N 8 EVV O72 C71 DOUB N N 9 EVV O76 C75 SING N N 10 EVV N60 C58 SING N N 11 EVV C71 O74 SING N N 12 EVV C58 O59 DOUB N N 13 EVV C58 C57 SING N N 14 EVV C75 C57 DOUB Y N 15 EVV C75 C84 SING Y N 16 EVV C57 C55 SING Y N 17 EVV C84 C52 DOUB Y N 18 EVV C55 C53 DOUB Y N 19 EVV C52 C53 SING Y N 20 EVV C52 C50 SING N N 21 EVV C48 C50 DOUB Y N 22 EVV C48 C46 SING Y N 23 EVV C50 O51 SING Y N 24 EVV C46 C45 DOUB Y N 25 EVV O51 C45 SING Y N 26 EVV C45 C43 SING N N 27 EVV C01 C05 SING N N 28 EVV C05 C08 SING N N 29 EVV C43 N41 SING N N 30 EVV C43 O44 DOUB N N 31 EVV C08 C11 SING N N 32 EVV N41 C38 SING N N 33 EVV C11 C14 SING N N 34 EVV O35 C34 DOUB N N 35 EVV C38 N36 SING N N 36 EVV C14 C17 SING N N 37 EVV C34 N36 SING N N 38 EVV C34 C17 SING N N 39 EVV C17 C19 SING N N 40 EVV C19 C21 SING N N 41 EVV C19 N28 SING N N 42 EVV C21 C24 SING N N 43 EVV C31 N28 SING N N 44 EVV C31 O33 DOUB N N 45 EVV N28 O29 SING N N 46 EVV C17 H1 SING N N 47 EVV C21 H2 SING N N 48 EVV C21 H3 SING N N 49 EVV C24 H4 SING N N 50 EVV C24 H5 SING N N 51 EVV C24 H6 SING N N 52 EVV C01 H7 SING N N 53 EVV C01 H8 SING N N 54 EVV C01 H9 SING N N 55 EVV C05 H10 SING N N 56 EVV C05 H11 SING N N 57 EVV C08 H12 SING N N 58 EVV C08 H13 SING N N 59 EVV C11 H14 SING N N 60 EVV C11 H15 SING N N 61 EVV C14 H16 SING N N 62 EVV C14 H17 SING N N 63 EVV C19 H18 SING N N 64 EVV O29 H19 SING N N 65 EVV C31 H20 SING N N 66 EVV N36 H21 SING N N 67 EVV C38 H22 SING N N 68 EVV C38 H23 SING N N 69 EVV N41 H24 SING N N 70 EVV C46 H25 SING N N 71 EVV C48 H26 SING N N 72 EVV C53 H27 SING N N 73 EVV C55 H28 SING N N 74 EVV N60 H29 SING N N 75 EVV C62 H30 SING N N 76 EVV C64 H31 SING N N 77 EVV C64 H32 SING N N 78 EVV O70 H33 SING N N 79 EVV O74 H34 SING N N 80 EVV C77 H35 SING N N 81 EVV C77 H36 SING N N 82 EVV C80 H37 SING N N 83 EVV C80 H38 SING N N 84 EVV C80 H39 SING N N 85 EVV C84 H40 SING N N 86 # 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 EVV SMILES ACDLabs 12.01 "C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1)c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=O" EVV InChI InChI 1.03 ;InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1 ; EVV InChIKey InChI 1.03 SFAJGGFDBDWTMC-BAGYTPMASA-N EVV SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c2" EVV SMILES CACTVS 3.385 "CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O)=O)c(OCC)c2" EVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@H]([C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)O" EVV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(C(CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)NC(CC(=O)O)C(=O)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 EVV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid" EVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[2-ethoxy-4-[5-[[[(2~{R})-2-[(1~{R})-1-[methanoyl(oxidanyl)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]carbonylamino]butanedioic 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 EVV "Create component" 2018-02-05 RCSB EVV "Initial release" 2018-08-08 RCSB #