data_V34 # _chem_comp.id V34 _chem_comp.name "ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-19 _chem_comp.pdbx_modified_date 2020-07-03 _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 512.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V34 _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 6XHO _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 V34 C1 C1 C 0 1 N N N 8.579 9.327 34.900 8.851 2.543 2.882 C1 V34 1 V34 C2 C2 C 0 1 N N N 8.111 8.536 33.737 8.168 2.456 1.515 C2 V34 2 V34 O3 O1 O 0 1 N N N 8.841 9.016 32.572 6.980 1.628 1.619 O3 V34 3 V34 C4 C3 C 0 1 N N N 8.308 8.761 31.382 6.258 1.449 0.495 C4 V34 4 V34 O5 O2 O 0 1 N N N 7.360 8.038 31.217 6.612 1.972 -0.544 O5 V34 5 V34 C6 C4 C 0 1 N N N 9.028 9.527 30.303 5.044 0.622 0.525 C6 V34 6 V34 C7 C5 C 0 1 N N N 8.320 9.522 28.951 4.331 0.446 -0.585 C7 V34 7 V34 C8 C6 C 0 1 N N S 8.152 10.932 28.384 3.085 -0.402 -0.553 C8 V34 8 V34 C9 C7 C 0 1 N N N 7.263 10.797 27.146 3.243 -1.575 -1.523 C9 V34 9 V34 C10 C8 C 0 1 N N S 6.656 12.147 26.740 4.359 -2.498 -1.029 C10 V34 10 V34 C11 C9 C 0 1 N N N 5.751 12.791 27.813 4.649 -3.602 -2.073 C11 V34 11 V34 C12 C10 C 0 1 N N N 4.605 13.412 27.030 4.957 -4.816 -1.169 C12 V34 12 V34 N13 N1 N 0 1 N N N 4.608 12.660 25.780 4.256 -4.554 0.093 N13 V34 13 V34 C14 C11 C 0 1 N N N 5.722 11.964 25.558 3.913 -3.258 0.200 C14 V34 14 V34 O15 O3 O 0 1 N N N 5.964 11.298 24.556 3.331 -2.770 1.146 O15 V34 15 V34 N16 N2 N 0 1 N N N 9.451 11.497 28.021 1.932 0.409 -0.952 N16 V34 16 V34 C17 C12 C 0 1 N N N 9.866 12.708 28.420 0.703 0.104 -0.492 C17 V34 17 V34 O18 O4 O 0 1 N N N 9.157 13.483 29.047 0.535 -0.895 0.175 O18 V34 18 V34 C19 C13 C 0 1 N N S 11.306 13.088 28.070 -0.464 1.004 -0.808 C19 V34 19 V34 C20 C14 C 0 1 N N N 12.229 12.740 29.245 -0.197 2.402 -0.247 C20 V34 20 V34 C21 C15 C 0 1 N N N 13.720 12.783 28.915 -1.322 3.347 -0.673 C21 V34 21 V34 C22 C16 C 0 1 N N N 14.097 11.714 27.911 -1.121 4.711 -0.011 C22 V34 22 V34 C23 C17 C 0 1 N N N 14.574 12.661 30.171 -1.301 3.510 -2.194 C23 V34 23 V34 N24 N3 N 0 1 N N N 11.413 14.500 27.733 -1.680 0.458 -0.199 N24 V34 24 V34 C25 C18 C 0 1 N N N 10.796 15.019 26.659 -2.887 0.757 -0.720 C25 V34 25 V34 O26 O5 O 0 1 N N N 10.167 14.330 25.865 -2.967 1.480 -1.695 O26 V34 26 V34 C27 C19 C 0 1 Y N N 10.851 16.493 26.504 -4.106 0.210 -0.110 C27 V34 27 V34 C28 C20 C 0 1 Y N N 11.417 17.479 27.280 -5.375 0.438 -0.541 C28 V34 28 V34 C29 C21 C 0 1 Y N N 11.078 18.741 26.683 -6.254 -0.267 0.312 C29 V34 29 V34 C30 C22 C 0 1 Y N N 11.396 20.082 26.949 -7.653 -0.405 0.356 C30 V34 30 V34 O31 O6 O 0 1 N N N 12.161 20.280 28.067 -8.430 0.224 -0.563 O31 V34 31 V34 C32 C23 C 0 1 N N N 12.353 21.626 28.517 -9.842 0.036 -0.455 C32 V34 32 V34 C33 C24 C 0 1 Y N N 10.885 21.092 26.141 -8.231 -1.184 1.338 C33 V34 33 V34 C34 C25 C 0 1 Y N N 10.108 20.774 25.030 -7.440 -1.829 2.279 C34 V34 34 V34 C35 C26 C 0 1 Y N N 9.771 19.456 24.746 -6.069 -1.704 2.250 C35 V34 35 V34 C36 C27 C 0 1 Y N N 10.269 18.450 25.571 -5.460 -0.925 1.271 C36 V34 36 V34 N37 N4 N 0 1 Y N N 10.153 17.078 25.462 -4.147 -0.625 0.992 N37 V34 37 V34 H1 H1 H 0 1 N N N 8.051 8.996 35.806 9.133 1.542 3.210 H1 V34 38 V34 H2 H2 H 0 1 N N N 9.661 9.180 35.032 9.742 3.165 2.803 H2 V34 39 V34 H3 H3 H 0 1 N N N 8.373 10.393 34.725 8.163 2.982 3.604 H3 V34 40 V34 H4 H4 H 0 1 N N N 7.030 8.682 33.592 7.885 3.457 1.186 H4 V34 41 V34 H5 H5 H 0 1 N N N 8.319 7.468 33.899 8.855 2.017 0.793 H5 V34 42 V34 H6 H6 H 0 1 N N N 9.965 10.036 30.472 4.729 0.158 1.449 H6 V34 43 V34 H8 H8 H 0 1 N N N 7.978 8.627 28.453 4.645 0.910 -1.508 H8 V34 44 V34 H10 H10 H 0 1 N N N 7.651 11.569 29.128 2.930 -0.783 0.456 H10 V34 45 V34 H11 H11 H 0 1 N N N 6.449 10.091 27.366 2.307 -2.132 -1.574 H11 V34 46 V34 H12 H12 H 0 1 N N N 7.868 10.412 26.312 3.495 -1.197 -2.513 H12 V34 47 V34 H13 H13 H 0 1 N N N 7.461 12.847 26.473 5.262 -1.925 -0.819 H13 V34 48 V34 H14 H14 H 0 1 N N N 5.375 12.029 28.512 3.774 -3.791 -2.695 H14 V34 49 V34 H15 H15 H 0 1 N N N 6.301 13.562 28.372 5.512 -3.342 -2.685 H15 V34 50 V34 H16 H16 H 0 1 N N N 4.786 14.481 26.847 4.582 -5.732 -1.626 H16 V34 51 V34 H17 H17 H 0 1 N N N 3.651 13.288 27.563 6.031 -4.895 -0.996 H17 V34 52 V34 H18 H18 H 0 1 N N N 3.838 12.666 25.143 4.064 -5.228 0.763 H18 V34 53 V34 H19 H19 H 0 1 N N N 10.061 10.952 27.446 2.054 1.166 -1.546 H19 V34 54 V34 H20 H20 H 0 1 N N N 11.617 12.487 27.203 -0.595 1.065 -1.888 H20 V34 55 V34 H21 H21 H 0 1 N N N 12.036 13.457 30.057 -0.155 2.355 0.841 H21 V34 56 V34 H22 H22 H 0 1 N N N 11.982 11.724 29.586 0.754 2.772 -0.631 H22 V34 57 V34 H23 H23 H 0 1 N N N 13.933 13.762 28.460 -2.282 2.931 -0.365 H23 V34 58 V34 H24 H24 H 0 1 N N N 15.174 11.774 27.698 -0.161 5.127 -0.319 H24 V34 59 V34 H25 H25 H 0 1 N N N 13.860 10.723 28.325 -1.923 5.384 -0.315 H25 V34 60 V34 H26 H26 H 0 1 N N N 13.530 11.868 26.981 -1.135 4.595 1.073 H26 V34 61 V34 H27 H27 H 0 1 N N N 14.287 13.444 30.888 -1.445 2.538 -2.666 H27 V34 62 V34 H28 H28 H 0 1 N N N 14.417 11.672 30.626 -2.103 4.183 -2.498 H28 V34 63 V34 H29 H29 H 0 1 N N N 15.635 12.778 29.906 -0.342 3.926 -2.502 H29 V34 64 V34 H30 H30 H 0 1 N N N 11.961 15.100 28.317 -1.617 -0.119 0.578 H30 V34 65 V34 H31 H31 H 0 1 N N N 12.007 17.331 28.173 -5.660 1.048 -1.385 H31 V34 66 V34 H32 H32 H 0 1 N N N 12.984 21.625 29.418 -10.344 0.592 -1.247 H32 V34 67 V34 H33 H33 H 0 1 N N N 12.845 22.211 27.725 -10.077 -1.024 -0.549 H33 V34 68 V34 H34 H34 H 0 1 N N N 11.378 22.076 28.753 -10.184 0.398 0.515 H34 V34 69 V34 H35 H35 H 0 1 N N N 11.091 22.126 26.376 -9.305 -1.293 1.374 H35 V34 70 V34 H36 H36 H 0 1 N N N 9.762 21.563 24.379 -7.906 -2.435 3.042 H36 V34 71 V34 H37 H37 H 0 1 N N N 9.137 19.217 23.905 -5.466 -2.212 2.989 H37 V34 72 V34 H38 H38 H 0 1 N N N 9.649 16.589 24.750 -3.377 -0.944 1.488 H38 V34 73 # # 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 V34 O15 C14 DOUB N N 1 V34 C35 C34 DOUB Y N 2 V34 C35 C36 SING Y N 3 V34 C34 C33 SING Y N 4 V34 N37 C36 SING Y N 5 V34 N37 C27 SING Y N 6 V34 C14 N13 SING N N 7 V34 C14 C10 SING N N 8 V34 C36 C29 DOUB Y N 9 V34 N13 C12 SING N N 10 V34 O26 C25 DOUB N N 11 V34 C33 C30 DOUB Y N 12 V34 C27 C25 SING N N 13 V34 C27 C28 DOUB Y N 14 V34 C25 N24 SING N N 15 V34 C29 C30 SING Y N 16 V34 C29 C28 SING Y N 17 V34 C10 C9 SING N N 18 V34 C10 C11 SING N N 19 V34 C30 O31 SING N N 20 V34 C12 C11 SING N N 21 V34 C9 C8 SING N N 22 V34 N24 C19 SING N N 23 V34 C22 C21 SING N N 24 V34 N16 C8 SING N N 25 V34 N16 C17 SING N N 26 V34 O31 C32 SING N N 27 V34 C19 C17 SING N N 28 V34 C19 C20 SING N N 29 V34 C8 C7 SING N N 30 V34 C17 O18 DOUB N N 31 V34 C21 C20 SING N N 32 V34 C21 C23 SING N N 33 V34 C7 C6 DOUB N E 34 V34 C6 C4 SING N N 35 V34 O5 C4 DOUB N N 36 V34 C4 O3 SING N N 37 V34 O3 C2 SING N N 38 V34 C2 C1 SING N N 39 V34 C1 H1 SING N N 40 V34 C1 H2 SING N N 41 V34 C1 H3 SING N N 42 V34 C2 H4 SING N N 43 V34 C2 H5 SING N N 44 V34 C6 H6 SING N N 45 V34 C7 H8 SING N N 46 V34 C8 H10 SING N N 47 V34 C9 H11 SING N N 48 V34 C9 H12 SING N N 49 V34 C10 H13 SING N N 50 V34 C11 H14 SING N N 51 V34 C11 H15 SING N N 52 V34 C12 H16 SING N N 53 V34 C12 H17 SING N N 54 V34 N13 H18 SING N N 55 V34 N16 H19 SING N N 56 V34 C19 H20 SING N N 57 V34 C20 H21 SING N N 58 V34 C20 H22 SING N N 59 V34 C21 H23 SING N N 60 V34 C22 H24 SING N N 61 V34 C22 H25 SING N N 62 V34 C22 H26 SING N N 63 V34 C23 H27 SING N N 64 V34 C23 H28 SING N N 65 V34 C23 H29 SING N N 66 V34 N24 H30 SING N N 67 V34 C28 H31 SING N N 68 V34 C32 H32 SING N N 69 V34 C32 H33 SING N N 70 V34 C32 H34 SING N N 71 V34 C33 H35 SING N N 72 V34 C34 H36 SING N N 73 V34 C35 H37 SING N N 74 V34 N37 H38 SING N N 75 # # 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 V34 SMILES ACDLabs 12.01 "CCOC(=O)[C@H]=[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c3cc2c(OC)cccc2n3" V34 InChI InChI 1.03 "InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1" V34 InChIKey InChI 1.03 LBYBJSLPFZFADD-BNMFZAHFSA-N V34 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2" V34 SMILES CACTVS 3.385 "CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2" V34 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC" V34 SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC" # # 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 V34 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate" V34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (4~{S})-4-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V34 "Create component" 2020-06-19 RCSB V34 "Initial release" 2020-07-08 RCSB ##