data_D7G # _chem_comp.id D7G _chem_comp.name "((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H37 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SNJ-1945 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-08 _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 491.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G8J _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 D7G O1 O1 O 0 1 N N N -10.416 -4.386 -23.338 -3.344 -1.440 -1.264 O1 D7G 1 D7G C1 C1 C 0 1 N N N -10.389 -5.039 -22.068 -3.623 -0.969 -0.187 C1 D7G 2 D7G C2 C2 C 0 1 N N N -8.939 -5.353 -21.662 -4.598 -1.665 0.701 C2 D7G 3 D7G O2 O2 O 0 1 N N N -8.690 -5.792 -20.541 -4.879 -1.192 1.782 O2 D7G 4 D7G N1 N1 N 0 1 N N N -8.013 -5.146 -22.600 -5.167 -2.820 0.302 N1 D7G 5 D7G C3 C3 C 0 1 N N N -6.591 -5.428 -22.362 -6.125 -3.504 1.174 C3 D7G 6 D7G C4 C4 C 0 1 N N N -5.737 -5.789 -23.580 -7.152 -4.425 0.512 C4 D7G 7 D7G C5 C5 C 0 1 N N N -6.223 -6.889 -22.647 -5.994 -5.022 1.314 C5 D7G 8 D7G C6 C6 C 0 1 N N S -11.151 -6.349 -22.218 -2.987 0.322 0.258 C6 D7G 9 D7G N2 N2 N 0 1 N N N -12.530 -5.974 -22.571 -1.831 0.616 -0.593 N2 D7G 10 D7G C7 C7 C 0 1 N N N -13.586 -6.340 -21.858 -0.630 0.076 -0.308 C7 D7G 11 D7G O3 O3 O 0 1 N N N -13.546 -7.039 -20.844 -0.525 -0.729 0.593 O3 D7G 12 D7G C8 C8 C 0 1 N N S -14.920 -5.802 -22.381 0.584 0.472 -1.108 C8 D7G 13 D7G N3 N3 N 0 1 N N N -15.956 -6.776 -22.009 1.793 0.220 -0.320 N3 D7G 14 D7G C9 C9 C 0 1 N N N -16.517 -7.607 -22.884 2.925 0.901 -0.586 C9 D7G 15 D7G O4 O4 O 0 1 N N N -16.236 -7.616 -24.087 2.971 1.654 -1.539 O4 D7G 16 D7G O5 O5 O 0 1 N N N -17.453 -8.478 -22.409 4.005 0.746 0.203 O5 D7G 17 D7G C10 C10 C 0 1 N N N -17.000 -9.835 -22.624 5.225 1.479 -0.084 C10 D7G 18 D7G C11 C11 C 0 1 N N N -17.747 -10.794 -21.714 6.289 1.125 0.956 C11 D7G 19 D7G O6 O6 O 0 1 N N N -16.782 -11.586 -21.016 6.639 -0.255 0.829 O6 D7G 20 D7G C12 C12 C 0 1 N N N -17.327 -11.932 -19.730 7.631 -0.522 1.822 C12 D7G 21 D7G C13 C13 C 0 1 N N N -17.027 -13.386 -19.422 8.051 -1.991 1.740 C13 D7G 22 D7G O7 O7 O 0 1 N N N -17.423 -13.650 -18.074 8.695 -2.233 0.487 O7 D7G 23 D7G C14 C14 C 0 1 N N N -17.692 -15.050 -17.900 9.062 -3.614 0.471 C14 D7G 24 D7G C15 C15 C 0 1 N N N -15.156 -4.443 -21.695 0.635 -0.350 -2.398 C15 D7G 25 D7G C16 C16 C 0 1 N N N -16.496 -3.800 -22.115 -0.557 0.017 -3.284 C16 D7G 26 D7G C17 C17 C 0 1 N N N -16.771 -2.522 -21.312 -0.421 1.468 -3.748 C17 D7G 27 D7G C18 C18 C 0 1 N N N -16.623 -3.519 -23.622 -0.590 -0.908 -4.502 C18 D7G 28 D7G C19 C19 C 0 1 N N N -10.555 -7.249 -23.324 -4.006 1.458 0.145 C19 D7G 29 D7G C20 C20 C 0 1 Y N N -11.174 -8.639 -23.275 -3.410 2.724 0.705 C20 D7G 30 D7G C21 C21 C 0 1 Y N N -10.529 -9.645 -22.542 -2.708 3.582 -0.121 C21 D7G 31 D7G C22 C22 C 0 1 Y N N -11.095 -10.921 -22.482 -2.162 4.743 0.393 C22 D7G 32 D7G C23 C23 C 0 1 Y N N -12.296 -11.188 -23.143 -2.318 5.047 1.732 C23 D7G 33 D7G C24 C24 C 0 1 Y N N -12.937 -10.186 -23.874 -3.021 4.190 2.558 C24 D7G 34 D7G C25 C25 C 0 1 Y N N -12.377 -8.905 -23.943 -3.571 3.031 2.043 C25 D7G 35 D7G HN1 HN1 H 0 1 N N N -8.295 -4.789 -23.490 -4.943 -3.198 -0.562 HN1 D7G 36 D7G H3 H3 H 0 1 N N N -6.468 -4.710 -21.538 -6.445 -2.943 2.052 H3 D7G 37 D7G H41 1H4 H 0 1 N N N -5.914 -5.628 -24.654 -8.147 -4.470 0.954 H41 D7G 38 D7G H42 2H4 H 0 1 N N N -4.765 -5.470 -23.985 -7.115 -4.522 -0.573 H42 D7G 39 D7G H51 1H5 H 0 1 N N N -5.664 -7.620 -22.045 -5.196 -5.512 0.758 H51 D7G 40 D7G H52 2H5 H 0 1 N N N -6.773 -7.835 -22.760 -6.228 -5.460 2.285 H52 D7G 41 D7G H6 H6 H 0 1 N N N -11.096 -6.929 -21.285 -2.661 0.228 1.294 H6 D7G 42 D7G HN2 HN2 H 0 1 N N N -12.677 -5.416 -23.388 -1.931 1.199 -1.361 HN2 D7G 43 D7G H8 H8 H 0 1 N N N -14.934 -5.664 -23.472 0.526 1.532 -1.355 H8 D7G 44 D7G HN3 HN3 H 0 1 N N N -16.253 -6.816 -21.055 1.778 -0.437 0.394 HN3 D7G 45 D7G H101 1H10 H 0 0 N N N -17.184 -10.115 -23.672 5.023 2.550 -0.047 H101 D7G 46 D7G H102 2H10 H 0 0 N N N -15.925 -9.892 -22.398 5.584 1.212 -1.078 H102 D7G 47 D7G H111 1H11 H 0 0 N N N -18.359 -10.229 -20.995 5.896 1.310 1.956 H111 D7G 48 D7G H112 2H11 H 0 0 N N N -18.413 -11.439 -22.306 7.174 1.740 0.794 H112 D7G 49 D7G H121 1H12 H 0 0 N N N -16.873 -11.294 -18.957 7.221 -0.317 2.810 H121 D7G 50 D7G H122 2H12 H 0 0 N N N -18.416 -11.780 -19.743 8.499 0.114 1.649 H122 D7G 51 D7G H131 1H13 H 0 0 N N N -17.586 -14.037 -20.110 7.170 -2.627 1.824 H131 D7G 52 D7G H132 2H13 H 0 0 N N N -15.952 -13.585 -19.547 8.742 -2.218 2.552 H132 D7G 53 D7G H141 1H14 H 0 0 N N N -17.761 -15.536 -18.885 9.739 -3.820 1.300 H141 D7G 54 D7G H142 2H14 H 0 0 N N N -16.878 -15.510 -17.320 8.167 -4.229 0.571 H142 D7G 55 D7G H143 3H14 H 0 0 N N N -18.643 -15.176 -17.362 9.559 -3.848 -0.471 H143 D7G 56 D7G H151 1H15 H 0 0 N N N -15.169 -4.598 -20.606 1.562 -0.135 -2.929 H151 D7G 57 D7G H152 2H15 H 0 0 N N N -14.345 -3.765 -22.000 0.594 -1.411 -2.154 H152 D7G 58 D7G H16 H16 H 0 1 N N N -17.260 -4.556 -21.882 -1.481 -0.098 -2.716 H16 D7G 59 D7G H171 1H17 H 0 0 N N N -16.837 -2.768 -20.242 0.498 1.581 -4.323 H171 D7G 60 D7G H172 2H17 H 0 0 N N N -15.953 -1.804 -21.474 -1.275 1.732 -4.372 H172 D7G 61 D7G H173 3H17 H 0 0 N N N -17.720 -2.077 -21.645 -0.389 2.126 -2.879 H173 D7G 62 D7G H181 1H18 H 0 0 N N N -16.653 -2.433 -23.792 -0.687 -1.942 -4.172 H181 D7G 63 D7G H182 2H18 H 0 0 N N N -15.758 -3.948 -24.149 -1.439 -0.647 -5.134 H182 D7G 64 D7G H183 3H18 H 0 0 N N N -17.549 -3.975 -24.003 0.333 -0.793 -5.070 H183 D7G 65 D7G H191 1H19 H 0 0 N N N -10.762 -6.797 -24.306 -4.265 1.611 -0.902 H191 D7G 66 D7G H192 2H19 H 0 0 N N N -9.470 -7.337 -23.164 -4.903 1.199 0.708 H192 D7G 67 D7G H21 H21 H 0 1 N N N -9.603 -9.435 -22.028 -2.586 3.344 -1.167 H21 D7G 68 D7G H22 H22 H 0 1 N N N -10.603 -11.703 -21.923 -1.612 5.413 -0.252 H22 D7G 69 D7G H23 H23 H 0 1 N N N -12.731 -12.175 -23.088 -1.890 5.954 2.134 H23 D7G 70 D7G H24 H24 H 0 1 N N N -13.864 -10.399 -24.386 -3.143 4.427 3.605 H24 D7G 71 D7G H25 H25 H 0 1 N N N -12.869 -8.127 -24.507 -4.120 2.361 2.689 H25 D7G 72 # # 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 D7G O1 C1 DOUB N N 1 D7G C1 C2 SING N N 2 D7G C1 C6 SING N N 3 D7G C2 O2 DOUB N N 4 D7G C2 N1 SING N N 5 D7G N1 C3 SING N N 6 D7G N1 HN1 SING N N 7 D7G C3 C4 SING N N 8 D7G C3 C5 SING N N 9 D7G C3 H3 SING N N 10 D7G C4 C5 SING N N 11 D7G C4 H41 SING N N 12 D7G C4 H42 SING N N 13 D7G C5 H51 SING N N 14 D7G C5 H52 SING N N 15 D7G C6 N2 SING N N 16 D7G C6 C19 SING N N 17 D7G C6 H6 SING N N 18 D7G N2 C7 SING N N 19 D7G N2 HN2 SING N N 20 D7G C7 O3 DOUB N N 21 D7G C7 C8 SING N N 22 D7G C8 N3 SING N N 23 D7G C8 C15 SING N N 24 D7G C8 H8 SING N N 25 D7G N3 C9 SING N N 26 D7G N3 HN3 SING N N 27 D7G C9 O4 DOUB N N 28 D7G C9 O5 SING N N 29 D7G O5 C10 SING N N 30 D7G C10 C11 SING N N 31 D7G C10 H101 SING N N 32 D7G C10 H102 SING N N 33 D7G C11 O6 SING N N 34 D7G C11 H111 SING N N 35 D7G C11 H112 SING N N 36 D7G O6 C12 SING N N 37 D7G C12 C13 SING N N 38 D7G C12 H121 SING N N 39 D7G C12 H122 SING N N 40 D7G C13 O7 SING N N 41 D7G C13 H131 SING N N 42 D7G C13 H132 SING N N 43 D7G O7 C14 SING N N 44 D7G C14 H141 SING N N 45 D7G C14 H142 SING N N 46 D7G C14 H143 SING N N 47 D7G C15 C16 SING N N 48 D7G C15 H151 SING N N 49 D7G C15 H152 SING N N 50 D7G C16 C17 SING N N 51 D7G C16 C18 SING N N 52 D7G C16 H16 SING N N 53 D7G C17 H171 SING N N 54 D7G C17 H172 SING N N 55 D7G C17 H173 SING N N 56 D7G C18 H181 SING N N 57 D7G C18 H182 SING N N 58 D7G C18 H183 SING N N 59 D7G C19 C20 SING N N 60 D7G C19 H191 SING N N 61 D7G C19 H192 SING N N 62 D7G C20 C21 DOUB Y N 63 D7G C20 C25 SING Y N 64 D7G C21 C22 SING Y N 65 D7G C21 H21 SING N N 66 D7G C22 C23 DOUB Y N 67 D7G C22 H22 SING N N 68 D7G C23 C24 SING Y N 69 D7G C23 H23 SING N N 70 D7G C24 C25 DOUB Y N 71 D7G C24 H24 SING N N 72 D7G C25 H25 SING N N 73 # # 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 D7G SMILES ACDLabs 10.04 "O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC)CC(C)C)Cc2ccccc2" D7G SMILES_CANONICAL CACTVS 3.341 "COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2" D7G SMILES CACTVS 3.341 "COCCOCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)C(=O)NC2CC2" D7G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC" D7G SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC" D7G InChI InChI 1.03 "InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1" D7G InChIKey InChI 1.03 PMEQLUMDXFJNRY-SFTDATJTSA-N # # 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 D7G "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-benzyl-3-(cyclopropylamino)-2,3-dioxopropyl]-N~2~-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide" D7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenyl-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7G "Create component" 2006-03-08 RCSB D7G "Modify descriptor" 2011-06-04 RCSB D7G "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D7G _pdbx_chem_comp_synonyms.name SNJ-1945 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##