data_V3D # _chem_comp.id V3D _chem_comp.name "(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H35 N5 O7" _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 601.650 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V3D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6XHN _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 V3D C1 C1 C 0 1 N N N 13.209 21.513 27.692 11.271 0.590 0.132 C1 V3D 1 V3D O2 O1 O 0 1 N N N 12.955 20.131 27.395 9.853 0.698 0.277 O2 V3D 2 V3D C3 C2 C 0 1 Y N N 12.065 19.959 26.335 9.089 -0.061 -0.549 C3 V3D 3 V3D C4 C3 C 0 1 Y N N 11.553 20.998 25.527 9.684 -0.891 -1.478 C4 V3D 4 V3D C5 C4 C 0 1 Y N N 10.674 20.728 24.469 8.908 -1.670 -2.324 C5 V3D 5 V3D C6 C5 C 0 1 Y N N 10.259 19.418 24.196 7.533 -1.628 -2.254 C6 V3D 6 V3D C7 C6 C 0 1 Y N N 10.760 18.410 25.021 6.906 -0.800 -1.327 C7 V3D 7 V3D N8 N1 N 0 1 Y N N 10.535 17.051 24.974 5.586 -0.553 -1.030 N8 V3D 8 V3D C9 C7 C 0 1 Y N N 11.233 16.412 25.964 5.527 0.373 -0.005 C9 V3D 9 V3D C10 C8 C 0 1 Y N N 11.951 17.364 26.665 6.791 0.719 0.355 C10 V3D 10 V3D C11 C9 C 0 1 Y N N 11.667 18.635 26.069 7.687 -0.012 -0.460 C11 V3D 11 V3D C12 C10 C 0 1 N N N 11.120 14.991 26.141 4.295 0.899 0.599 C12 V3D 12 V3D O13 O2 O 0 1 N N N 10.421 14.319 25.394 4.359 1.714 1.499 O13 V3D 13 V3D N14 N2 N 0 1 N N N 11.790 14.476 27.213 3.094 0.477 0.155 N14 V3D 14 V3D C15 C11 C 0 1 N N S 11.693 13.051 27.508 1.866 1.002 0.757 C15 V3D 15 V3D C17 C12 C 0 1 N N N 12.720 12.624 28.543 1.489 2.321 0.080 C17 V3D 16 V3D C18 C13 C 0 1 N N N 14.144 12.687 28.021 2.563 3.370 0.374 C18 V3D 17 V3D C19 C14 C 0 1 N N N 14.463 11.539 27.089 2.252 4.651 -0.404 C19 V3D 18 V3D C20 C15 C 0 1 N N N 15.096 12.644 29.192 2.582 3.675 1.873 C20 V3D 19 V3D C21 C16 C 0 1 N N N 10.312 12.806 28.077 0.750 0.006 0.571 C21 V3D 20 V3D O22 O3 O 0 1 N N N 9.763 13.561 28.873 0.961 -1.039 -0.007 O22 V3D 21 V3D N23 N3 N 0 1 N N N 9.743 11.630 27.616 -0.481 0.276 1.047 N23 V3D 22 V3D C24 C17 C 0 1 N N S 8.437 11.204 28.110 -1.592 -0.638 0.768 C24 V3D 23 V3D C26 C18 C 0 1 N N N 7.447 10.942 26.983 -1.649 -1.717 1.851 C26 V3D 24 V3D C27 C19 C 0 1 N N S 7.041 12.265 26.354 -2.676 -2.781 1.457 C27 V3D 25 V3D C29 C20 C 0 1 N N N 6.159 13.125 27.307 -2.815 -3.839 2.576 C29 V3D 26 V3D C30 C21 C 0 1 N N N 4.979 13.641 26.486 -3.020 -5.134 1.761 C30 V3D 27 V3D N31 N4 N 0 1 N N N 4.995 12.813 25.294 -2.390 -4.882 0.460 N31 V3D 28 V3D C32 C22 C 0 1 N N N 6.107 11.997 25.190 -2.190 -3.568 0.261 C32 V3D 29 V3D O33 O4 O 0 1 N N N 6.346 11.230 24.276 -1.692 -3.084 -0.734 O33 V3D 30 V3D C34 C23 C 0 1 N N N 8.541 9.974 28.973 -2.886 0.133 0.758 C34 V3D 31 V3D O35 O5 O 0 1 N N N 7.557 9.299 29.256 -3.026 1.088 1.484 O35 V3D 32 V3D C36 C24 C 0 1 N N N 9.851 9.598 29.551 -4.006 -0.287 -0.159 C36 V3D 33 V3D H1 H1 H 0 1 N N N 13.915 21.584 28.533 11.577 -0.440 0.315 H1 V3D 34 V3D H2 H2 H 0 1 N N N 13.641 22.004 26.808 11.556 0.880 -0.879 H2 V3D 35 V3D H3 H3 H 0 1 N N N 12.265 22.009 27.963 11.760 1.247 0.851 H3 V3D 36 V3D H4 H4 H 0 1 N N N 11.844 22.019 25.728 10.761 -0.935 -1.546 H4 V3D 37 V3D H5 H5 H 0 1 N N N 10.312 21.540 23.856 9.386 -2.315 -3.046 H5 V3D 38 V3D H6 H6 H 0 1 N N N 9.582 19.198 23.384 6.940 -2.239 -2.919 H6 V3D 39 V3D H7 H7 H 0 1 N N N 9.944 16.595 24.309 4.823 -0.961 -1.468 H7 V3D 40 V3D H8 H8 H 0 1 N N N 12.604 17.183 27.506 7.063 1.422 1.128 H8 V3D 41 V3D H9 H9 H 0 1 N N N 12.344 15.073 27.793 3.043 -0.173 -0.563 H9 V3D 42 V3D H10 H10 H 0 1 N N N 11.826 12.459 26.591 2.027 1.173 1.821 H10 V3D 43 V3D H11 H11 H 0 1 N N N 12.636 13.288 29.416 1.415 2.169 -0.997 H11 V3D 44 V3D H12 H12 H 0 1 N N N 12.503 11.589 28.847 0.530 2.666 0.465 H12 V3D 45 V3D H13 H13 H 0 1 N N N 14.284 13.635 27.481 3.538 2.988 0.069 H13 V3D 46 V3D H14 H14 H 0 1 N N N 15.502 11.628 26.739 1.278 5.033 -0.099 H14 V3D 47 V3D H15 H15 H 0 1 N N N 14.337 10.586 27.624 3.018 5.398 -0.194 H15 V3D 48 V3D H16 H16 H 0 1 N N N 13.781 11.567 26.226 2.239 4.433 -1.472 H16 V3D 49 V3D H17 H17 H 0 1 N N N 14.873 13.475 29.877 2.804 2.763 2.427 H17 V3D 50 V3D H18 H18 H 0 1 N N N 14.979 11.689 29.725 3.347 4.422 2.082 H18 V3D 51 V3D H19 H19 H 0 1 N N N 16.130 12.737 28.828 1.608 4.058 2.178 H19 V3D 52 V3D H20 H20 H 0 1 N N N 10.228 11.072 26.943 -0.632 1.076 1.575 H20 V3D 53 V3D H21 H21 H 0 1 N N N 8.024 12.013 28.731 -1.440 -1.107 -0.204 H21 V3D 54 V3D H22 H22 H 0 1 N N N 6.556 10.438 27.386 -0.668 -2.180 1.955 H22 V3D 55 V3D H23 H23 H 0 1 N N N 7.917 10.302 26.222 -1.940 -1.265 2.799 H23 V3D 56 V3D H24 H24 H 0 1 N N N 7.924 12.834 26.029 -3.640 -2.319 1.247 H24 V3D 57 V3D H25 H25 H 0 1 N N N 5.796 12.509 28.143 -1.906 -3.895 3.176 H25 V3D 58 V3D H26 H26 H 0 1 N N N 6.743 13.970 27.701 -3.681 -3.631 3.204 H26 V3D 59 V3D H27 H27 H 0 1 N N N 5.116 14.701 26.228 -2.536 -5.974 2.259 H27 V3D 60 V3D H28 H28 H 0 1 N N N 4.035 13.516 27.037 -4.084 -5.335 1.633 H28 V3D 61 V3D H29 H29 H 0 1 N N N 4.267 12.831 24.609 -2.149 -5.575 -0.175 H29 V3D 62 V3D H30 H30 H 0 1 N N N 10.650 10.347 29.658 -3.680 -0.199 -1.195 H30 V3D 63 V3D H31 H31 H 0 1 N N N 9.909 8.879 30.381 -4.279 -1.321 0.050 H31 V3D 64 V3D O1 O6 O 0 1 N N N ? ? ? -5.158 0.571 0.059 O1 V3D 65 V3D C8 C25 C 0 1 N N N ? ? ? -6.252 0.326 -0.687 C8 V3D 66 V3D C13 C26 C 0 1 Y N N ? ? ? -7.461 1.158 -0.519 C13 V3D 67 V3D C14 C27 C 0 1 Y N N ? ? ? -7.474 2.197 0.410 C14 V3D 68 V3D C16 C28 C 0 1 Y N N ? ? ? -8.607 2.972 0.563 C16 V3D 69 V3D C22 C29 C 0 1 Y N N ? ? ? -9.734 2.725 -0.202 C22 V3D 70 V3D C23 C30 C 0 1 Y N N ? ? ? -9.741 1.700 -1.128 C23 V3D 71 V3D C25 C31 C 0 1 Y N N ? ? ? -8.606 0.911 -1.301 C25 V3D 72 V3D O3 O7 O 0 1 N N N ? ? ? -6.245 -0.578 -1.498 O3 V3D 73 V3D C2 C32 C 0 1 N N N ? ? ? -8.608 -0.153 -2.260 C2 V3D 74 V3D N1 N5 N 0 1 N N N ? ? ? -8.609 -0.997 -3.021 N1 V3D 75 V3D H32 H32 H 0 1 N N N ? ? ? -6.599 2.395 1.011 H32 V3D 76 V3D H33 H33 H 0 1 N N N ? ? ? -8.614 3.776 1.284 H33 V3D 77 V3D H34 H34 H 0 1 N N N ? ? ? -10.615 3.337 -0.073 H34 V3D 78 V3D H35 H35 H 0 1 N N N ? ? ? -10.624 1.514 -1.721 H35 V3D 79 # # 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 V3D C6 C5 DOUB Y N 1 V3D C6 C7 SING Y N 2 V3D O33 C32 DOUB N N 3 V3D C5 C4 SING Y N 4 V3D N8 C7 SING Y N 5 V3D N8 C9 SING Y N 6 V3D C7 C11 DOUB Y N 7 V3D C32 N31 SING N N 8 V3D C32 C27 SING N N 9 V3D N31 C30 SING N N 10 V3D O13 C12 DOUB N N 11 V3D C4 C3 DOUB Y N 12 V3D C9 C12 SING N N 13 V3D C9 C10 DOUB Y N 14 V3D C11 C3 SING Y N 15 V3D C11 C10 SING Y N 16 V3D C12 N14 SING N N 17 V3D C3 O2 SING N N 18 V3D C27 C26 SING N N 19 V3D C27 C29 SING N N 20 V3D C30 C29 SING N N 21 V3D C26 C24 SING N N 22 V3D C19 C18 SING N N 23 V3D N14 C15 SING N N 24 V3D O2 C1 SING N N 25 V3D C15 C21 SING N N 26 V3D C15 C17 SING N N 27 V3D N23 C21 SING N N 28 V3D N23 C24 SING N N 29 V3D C18 C17 SING N N 30 V3D C18 C20 SING N N 31 V3D C21 O22 DOUB N N 32 V3D C24 C34 SING N N 33 V3D C34 O35 DOUB N N 34 V3D C34 C36 SING N N 35 V3D C1 H1 SING N N 36 V3D C1 H2 SING N N 37 V3D C1 H3 SING N N 38 V3D C4 H4 SING N N 39 V3D C5 H5 SING N N 40 V3D C6 H6 SING N N 41 V3D N8 H7 SING N N 42 V3D C10 H8 SING N N 43 V3D N14 H9 SING N N 44 V3D C15 H10 SING N N 45 V3D C17 H11 SING N N 46 V3D C17 H12 SING N N 47 V3D C18 H13 SING N N 48 V3D C19 H14 SING N N 49 V3D C19 H15 SING N N 50 V3D C19 H16 SING N N 51 V3D C20 H17 SING N N 52 V3D C20 H18 SING N N 53 V3D C20 H19 SING N N 54 V3D N23 H20 SING N N 55 V3D C24 H21 SING N N 56 V3D C26 H22 SING N N 57 V3D C26 H23 SING N N 58 V3D C27 H24 SING N N 59 V3D C29 H25 SING N N 60 V3D C29 H26 SING N N 61 V3D C30 H27 SING N N 62 V3D C30 H28 SING N N 63 V3D N31 H29 SING N N 64 V3D C36 H30 SING N N 65 V3D C36 H31 SING N N 66 V3D C36 O1 SING N N 67 V3D O1 C8 SING N N 68 V3D C8 C13 SING N N 69 V3D C13 C14 SING Y N 70 V3D C14 C16 DOUB Y N 71 V3D C16 C22 SING Y N 72 V3D C22 C23 DOUB Y N 73 V3D C23 C25 SING Y N 74 V3D C25 C13 DOUB Y N 75 V3D C8 O3 DOUB N N 76 V3D C25 C2 SING N N 77 V3D C2 N1 TRIP N N 78 V3D C14 H32 SING N N 79 V3D C16 H33 SING N N 80 V3D C22 H34 SING N N 81 V3D C23 H35 SING N N 82 # # 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 V3D SMILES ACDLabs 12.01 "COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O" V3D InChI InChI 1.03 "InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1" V3D InChIKey InChI 1.03 QDDDUZBEUKGROG-LQGLAIQGSA-N V3D SMILES_CANONICAL CACTVS 3.385 "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N" V3D SMILES CACTVS 3.385 "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N" V3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC" V3D SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC" # # 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 V3D "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate" V3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butyl] 2-cyanobenzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V3D "Create component" 2020-06-19 RCSB V3D "Initial release" 2020-07-08 RCSB ##