data_GA0 # _chem_comp.id GA0 _chem_comp.name GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 368.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GA0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GA0 N1 N1 N 0 1 N N N 64.657 -9.895 48.504 0.896 -4.772 6.701 N1 GA0 1 GA0 CA1 CA1 C 0 1 N N N 65.701 -9.257 47.739 -0.259 -4.157 6.032 CA1 GA0 2 GA0 C1 C1 C 0 1 N N N 65.100 -8.770 46.440 -0.179 -4.411 4.548 C1 GA0 3 GA0 O1 O1 O 0 1 N N N 64.548 -9.561 45.657 0.732 -5.042 4.019 O1 GA0 4 GA0 N2 N2 N 0 1 N N N 65.190 -7.461 46.197 -1.255 -3.842 3.865 N2 GA0 5 GA0 CA2 CA2 C 0 1 N N S 64.626 -6.891 44.969 -1.430 -3.927 2.446 CA2 GA0 6 GA0 CB2 CB2 C 0 1 N N N 63.990 -5.487 45.224 -2.880 -3.807 2.038 CB2 GA0 7 GA0 C2 C2 C 0 1 N N N 65.710 -6.808 43.900 -0.624 -2.776 1.900 C2 GA0 8 GA0 O2 O2 O 0 1 N N N 66.891 -6.527 44.229 -0.540 -1.720 2.530 O2 GA0 9 GA0 N3 N3 N 0 1 N N N 65.320 -7.058 42.591 -0.021 -2.999 0.672 N3 GA0 10 GA0 CD3 CD3 C 0 1 N N N 63.938 -7.407 42.107 -0.095 -4.232 -0.108 CD3 GA0 11 GA0 CA3 CA3 C 0 1 N N S 66.254 -7.015 41.431 0.920 -2.058 0.079 CA3 GA0 12 GA0 CB3 CB3 C 0 1 N N N 65.306 -7.299 40.229 1.665 -2.867 -0.975 CB3 GA0 13 GA0 CG3 CG3 C 0 1 N N N 64.217 -8.158 40.815 0.646 -3.921 -1.400 CG3 GA0 14 GA0 C3 C3 C 0 1 N N N 67.006 -5.623 41.317 0.113 -0.953 -0.535 C3 GA0 15 GA0 O3 O3 O 0 1 N N N 68.243 -5.636 41.106 -1.015 -1.166 -0.970 O3 GA0 16 GA0 NN NN N 0 1 N N N 66.378 -4.587 41.457 0.815 0.245 -0.525 NN GA0 17 GA0 C4 C4 C 0 1 Y N N ? ? ? 0.383 1.500 -1.016 C4 GA0 18 GA0 C5 C5 C 0 1 Y N N ? ? ? 1.230 2.592 -0.920 C5 GA0 19 GA0 C6 C6 C 0 1 Y N N ? ? ? 0.817 3.845 -1.403 C6 GA0 20 GA0 C7 C7 C 0 1 Y N N ? ? ? -0.468 3.974 -1.983 C7 GA0 21 GA0 C8 C8 C 0 1 Y N N ? ? ? -0.881 5.226 -2.465 C8 GA0 22 GA0 C9 C9 C 0 1 Y N N ? ? ? -0.040 6.336 -2.377 C9 GA0 23 GA0 C10 C10 C 0 1 Y N N ? ? ? 1.223 6.209 -1.806 C10 GA0 24 GA0 C11 C11 C 0 1 Y N N ? ? ? 1.650 4.973 -1.322 C11 GA0 25 GA0 C12 C12 C 0 1 Y N N ? ? ? -1.301 2.846 -2.063 C12 GA0 26 GA0 C13 C13 C 0 1 Y N N ? ? ? -0.874 1.609 -1.579 C13 GA0 27 GA0 HN11 1HN1 H 0 0 N N N 64.973 -10.043 49.441 0.727 -5.568 7.270 HN11 GA0 28 GA0 HN12 2HN1 H 0 0 N N N 63.846 -9.310 48.514 1.743 -4.256 6.721 HN12 GA0 29 GA0 HA11 1HA1 H 0 0 N N N 66.114 -8.408 48.303 -0.254 -3.079 6.222 HA11 GA0 30 GA0 HA12 2HA1 H 0 0 N N N 66.515 -9.969 47.538 -1.180 -4.591 6.433 HA12 GA0 31 GA0 HN2 HN2 H 0 1 N N N 65.646 -6.864 46.857 -1.958 -3.337 4.409 HN2 GA0 32 GA0 HA2 HA2 H 0 1 N N N 63.820 -7.552 44.618 -0.986 -4.857 2.095 HA2 GA0 33 GA0 HB21 1HB2 H 0 0 N N N 63.841 -5.342 46.304 -3.061 -2.908 1.437 HB21 GA0 34 GA0 HB22 2HB2 H 0 0 N N N 64.661 -4.705 44.839 -3.179 -4.672 1.437 HB22 GA0 35 GA0 HB23 3HB2 H 0 0 N N N 63.020 -5.425 44.708 -3.533 -3.755 2.916 HB23 GA0 36 GA0 HD31 1HD3 H 0 0 N N N 63.396 -8.031 42.833 -1.136 -4.522 -0.272 HD31 GA0 37 GA0 HD32 2HD3 H 0 0 N N N 63.292 -6.528 41.967 0.409 -5.020 0.463 HD32 GA0 38 GA0 HA3 HA3 H 0 1 N N N 67.080 -7.738 41.502 1.579 -1.625 0.837 HA3 GA0 39 GA0 HB31 1HB3 H 0 0 N N N 64.898 -6.366 39.813 2.530 -3.364 -0.519 HB31 GA0 40 GA0 HB32 2HB3 H 0 0 N N N 65.824 -7.791 39.393 2.018 -2.269 -1.821 HB32 GA0 41 GA0 HG31 1HG3 H 0 0 N N N 64.544 -9.194 40.990 -0.046 -3.494 -2.135 HG31 GA0 42 GA0 HG32 2HG3 H 0 0 N N N 63.339 -8.287 40.165 1.107 -4.808 -1.844 HG32 GA0 43 GA0 HNN HNN H 0 1 N N N 66.687 -3.849 42.057 1.750 0.232 -0.123 HNN GA0 44 GA0 H5 H5 H 0 1 N N N ? ? ? 2.217 2.483 -0.472 H5 GA0 45 GA0 H8 H8 H 0 1 N N N ? ? ? -1.864 5.348 -2.915 H8 GA0 46 GA0 H9 H9 H 0 1 N N N ? ? ? -0.372 7.299 -2.753 H9 GA0 47 GA0 H10 H10 H 0 1 N N N ? ? ? 1.877 7.074 -1.737 H10 GA0 48 GA0 H11 H11 H 0 1 N N N ? ? ? 2.641 4.897 -0.880 H11 GA0 49 GA0 H12 H12 H 0 1 N N N ? ? ? -2.292 2.922 -2.505 H12 GA0 50 GA0 H13 H13 H 0 1 N N N ? ? ? -1.538 0.751 -1.653 H13 GA0 51 # # 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 GA0 N1 CA1 SING N N 1 GA0 N1 HN11 SING N N 2 GA0 N1 HN12 SING N N 3 GA0 CA1 C1 SING N N 4 GA0 CA1 HA11 SING N N 5 GA0 CA1 HA12 SING N N 6 GA0 C1 O1 DOUB N N 7 GA0 C1 N2 SING N N 8 GA0 N2 CA2 SING N N 9 GA0 N2 HN2 SING N N 10 GA0 CA2 CB2 SING N N 11 GA0 CA2 C2 SING N N 12 GA0 CA2 HA2 SING N N 13 GA0 CB2 HB21 SING N N 14 GA0 CB2 HB22 SING N N 15 GA0 CB2 HB23 SING N N 16 GA0 C2 O2 DOUB N N 17 GA0 C2 N3 SING N N 18 GA0 N3 CD3 SING N N 19 GA0 N3 CA3 SING N N 20 GA0 CD3 CG3 SING N N 21 GA0 CD3 HD31 SING N N 22 GA0 CD3 HD32 SING N N 23 GA0 CA3 CB3 SING N N 24 GA0 CA3 C3 SING N N 25 GA0 CA3 HA3 SING N N 26 GA0 CB3 CG3 SING N N 27 GA0 CB3 HB31 SING N N 28 GA0 CB3 HB32 SING N N 29 GA0 CG3 HG31 SING N N 30 GA0 CG3 HG32 SING N N 31 GA0 C3 O3 DOUB N N 32 GA0 C3 NN SING N N 33 GA0 NN C4 SING N N 34 GA0 NN HNN SING N N 35 GA0 C4 C5 SING Y N 36 GA0 C4 C13 DOUB Y N 37 GA0 C5 C6 DOUB Y N 38 GA0 C5 H5 SING N N 39 GA0 C6 C7 SING Y N 40 GA0 C6 C11 SING Y N 41 GA0 C7 C8 SING Y N 42 GA0 C7 C12 DOUB Y N 43 GA0 C8 C9 DOUB Y N 44 GA0 C8 H8 SING N N 45 GA0 C9 C10 SING Y N 46 GA0 C9 H9 SING N N 47 GA0 C10 C11 DOUB Y N 48 GA0 C10 H10 SING N N 49 GA0 C11 H11 SING N N 50 GA0 C12 C13 SING Y N 51 GA0 C12 H12 SING N N 52 GA0 C13 H13 SING N N 53 # # 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 GA0 SMILES ACDLabs 10.04 "O=C(Nc2cc1ccccc1cc2)C3N(C(=O)C(NC(=O)CN)C)CCC3" GA0 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccccc3c2" GA0 SMILES CACTVS 3.341 "C[CH](NC(=O)CN)C(=O)N1CCC[CH]1C(=O)Nc2ccc3ccccc3c2" GA0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN" GA0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)N1CCCC1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN" GA0 InChI InChI 1.03 "InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1" GA0 InChIKey InChI 1.03 KCELZXZDIUJGNM-GUYCJALGSA-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 GA0 "SYSTEMATIC NAME" ACDLabs 10.04 glycyl-L-alanyl-N-naphthalen-2-yl-L-prolinamide GA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-[(2S)-2-(2-aminoethanoylamino)propanoyl]-N-naphthalen-2-yl-pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GA0 "Create component" 2006-01-16 RCSB GA0 "Modify descriptor" 2011-06-04 RCSB GA0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GA0 _pdbx_chem_comp_synonyms.name GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##