data_GM6 # _chem_comp.id GM6 _chem_comp.name "3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GM6001 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-03 _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 388.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GM6 _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 ? _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 GM6 OAG OAG O 0 1 N N N 105.709 -1.251 117.301 -5.806 -0.752 1.567 OAG GM6 1 GM6 NAF NAF N 0 1 N N N 104.515 -0.693 116.964 -4.637 -0.023 1.894 NAF GM6 2 GM6 CAD CAD C 0 1 N N N 104.048 0.362 117.629 -3.563 -0.071 1.081 CAD GM6 3 GM6 OAE OAE O 0 1 N N N 104.625 0.894 118.574 -3.598 -0.740 0.070 OAE GM6 4 GM6 CAC CAC C 0 1 N N N 102.691 0.881 117.144 -2.319 0.705 1.429 CAC GM6 5 GM6 CAB CAB C 0 1 N N R 102.604 2.409 117.188 -1.407 0.781 0.203 CAB GM6 6 GM6 CAK CAK C 0 1 N N N 101.148 2.837 116.976 0.000 1.094 0.643 CAK GM6 7 GM6 OAL OAL O 0 1 N N N 100.582 2.661 115.900 0.201 1.569 1.741 OAL GM6 8 GM6 NAM NAM N 0 1 N N N 100.583 3.406 118.039 1.036 0.847 -0.183 NAM GM6 9 GM6 CAN CAN C 0 1 N N S 99.191 3.882 118.082 2.410 1.055 0.281 CAN GM6 10 GM6 CAY CAY C 0 1 N N N 98.928 4.946 117.015 2.857 2.448 -0.083 CAY GM6 11 GM6 OAZ OAZ O 0 1 N N N 99.641 5.946 116.928 2.401 2.994 -1.066 OAZ GM6 12 GM6 NBB NBB N 0 1 N N N 97.893 4.698 116.218 3.763 3.086 0.683 NBB GM6 13 GM6 CBA CBA C 0 1 N N N 96.680 5.506 116.415 4.198 4.440 0.329 CBA GM6 14 GM6 CAO CAO C 0 1 N N N 98.915 4.471 119.468 3.333 0.033 -0.384 CAO GM6 15 GM6 CAP CAP C 0 1 Y N N 99.134 3.418 120.559 2.963 -1.353 0.077 CAP GM6 16 GM6 CAT CAT C 0 1 Y N N 100.236 3.208 121.274 3.523 -2.035 1.088 CAT GM6 17 GM6 NAU NAU N 0 1 Y N N 100.067 2.177 122.105 2.927 -3.260 1.212 NAU GM6 18 GM6 CAR CAR C 0 1 Y N N 98.842 1.669 121.972 1.943 -3.401 0.260 CAR GM6 19 GM6 CAV CAV C 0 1 Y N N 98.160 0.619 122.574 1.051 -4.421 -0.053 CAV GM6 20 GM6 CAX CAX C 0 1 Y N N 96.849 0.349 122.194 0.161 -4.258 -1.092 CAX GM6 21 GM6 CAW CAW C 0 1 Y N N 96.234 1.129 121.218 0.145 -3.084 -1.832 CAW GM6 22 GM6 CAS CAS C 0 1 Y N N 96.928 2.177 120.621 1.012 -2.069 -1.542 CAS GM6 23 GM6 CAQ CAQ C 0 1 Y N N 98.239 2.454 120.994 1.918 -2.210 -0.490 CAQ GM6 24 GM6 CAA CAA C 0 1 N N N 103.527 3.022 116.131 -1.904 1.882 -0.736 CAA GM6 25 GM6 CAH CAH C 0 1 N N N 103.855 4.485 116.446 -3.256 1.477 -1.327 CAH GM6 26 GM6 CAJ CAJ C 0 1 N N N 102.638 5.397 116.278 -3.817 2.633 -2.157 CAJ GM6 27 GM6 CAI CAI C 0 1 N N N 104.989 4.977 115.544 -3.074 0.248 -2.220 CAI GM6 28 GM6 HAG HAG H 0 1 N N N 106.042 -2.004 116.827 -6.447 -0.582 2.271 HAG GM6 29 GM6 HAF HAF H 0 1 N N N 103.959 -1.073 116.198 -4.609 0.512 2.703 HAF GM6 30 GM6 HAC1 1HAC H 0 0 N N N 101.854 0.414 117.714 -1.794 0.205 2.242 HAC1 GM6 31 GM6 HAC2 2HAC H 0 0 N N N 102.452 0.493 116.126 -2.595 1.713 1.740 HAC2 GM6 32 GM6 HAB HAB H 0 1 N N N 102.942 2.779 118.184 -1.420 -0.175 -0.320 HAB GM6 33 GM6 HAM HAM H 0 1 N N N 101.224 3.478 118.829 0.871 0.530 -1.086 HAM GM6 34 GM6 HAN HAN H 0 1 N N N 98.515 3.019 117.879 2.450 0.932 1.363 HAN GM6 35 GM6 HBB HBB H 0 1 N N N 98.017 3.961 115.524 4.128 2.649 1.468 HBB GM6 36 GM6 HBA1 1HBA H 0 0 N N N 96.943 6.588 116.354 4.928 4.789 1.059 HBA1 GM6 37 GM6 HBA2 2HBA H 0 0 N N N 95.812 5.298 115.747 4.652 4.428 -0.662 HBA2 GM6 38 GM6 HBA3 3HBA H 0 0 N N N 96.354 5.430 117.479 3.338 5.109 0.327 HBA3 GM6 39 GM6 HAO1 1HAO H 0 0 N N N 97.898 4.923 119.529 3.226 0.096 -1.467 HAO1 GM6 40 GM6 HAO2 2HAO H 0 0 N N N 99.519 5.390 119.654 4.367 0.243 -0.109 HAO2 GM6 41 GM6 HAT HAT H 0 1 N N N 101.160 3.805 121.190 4.327 -1.670 1.711 HAT GM6 42 GM6 HAU HAU H 0 1 N N N 100.775 1.827 122.751 3.163 -3.930 1.873 HAU GM6 43 GM6 HAV HAV H 0 1 N N N 98.655 0.006 123.346 1.057 -5.339 0.517 HAV GM6 44 GM6 HAX HAX H 0 1 N N N 96.298 -0.482 122.666 -0.530 -5.052 -1.333 HAX GM6 45 GM6 HAW HAW H 0 1 N N N 95.194 0.916 120.917 -0.559 -2.972 -2.643 HAW GM6 46 GM6 HAS HAS H 0 1 N N N 96.436 2.791 119.848 0.994 -1.158 -2.123 HAS GM6 47 GM6 HAA1 1HAA H 0 0 N N N 103.101 2.912 115.106 -2.016 2.812 -0.178 HAA1 GM6 48 GM6 HAA2 2HAA H 0 0 N N N 104.454 2.416 116.000 -1.184 2.026 -1.541 HAA2 GM6 49 GM6 HAH HAH H 0 1 N N N 104.172 4.529 117.514 -3.949 1.240 -0.519 HAH GM6 50 GM6 HAJ1 1HAJ H 0 0 N N N 101.776 5.036 116.886 -3.124 2.870 -2.965 HAJ1 GM6 51 GM6 HAJ2 2HAJ H 0 0 N N N 102.877 6.462 116.507 -4.780 2.343 -2.579 HAJ2 GM6 52 GM6 HAJ3 3HAJ H 0 0 N N N 102.193 5.293 115.261 -3.946 3.508 -1.521 HAJ3 GM6 53 GM6 HAI1 1HAI H 0 0 N N N 104.758 4.825 114.464 -2.356 0.475 -3.008 HAI1 GM6 54 GM6 HAI2 2HAI H 0 0 N N N 105.228 6.042 115.773 -2.705 -0.585 -1.621 HAI2 GM6 55 GM6 HAI3 3HAI H 0 0 N N N 105.890 4.324 115.613 -4.031 -0.022 -2.666 HAI3 GM6 56 # # 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 GM6 OAG NAF SING N N 1 GM6 OAG HAG SING N N 2 GM6 NAF CAD SING N N 3 GM6 NAF HAF SING N N 4 GM6 CAD OAE DOUB N N 5 GM6 CAD CAC SING N N 6 GM6 CAC CAB SING N N 7 GM6 CAC HAC1 SING N N 8 GM6 CAC HAC2 SING N N 9 GM6 CAB CAK SING N N 10 GM6 CAB CAA SING N N 11 GM6 CAB HAB SING N N 12 GM6 CAK OAL DOUB N N 13 GM6 CAK NAM SING N N 14 GM6 NAM CAN SING N N 15 GM6 NAM HAM SING N N 16 GM6 CAN CAY SING N N 17 GM6 CAN CAO SING N N 18 GM6 CAN HAN SING N N 19 GM6 CAY OAZ DOUB N N 20 GM6 CAY NBB SING N N 21 GM6 NBB CBA SING N N 22 GM6 NBB HBB SING N N 23 GM6 CBA HBA1 SING N N 24 GM6 CBA HBA2 SING N N 25 GM6 CBA HBA3 SING N N 26 GM6 CAO CAP SING N N 27 GM6 CAO HAO1 SING N N 28 GM6 CAO HAO2 SING N N 29 GM6 CAP CAT DOUB Y N 30 GM6 CAP CAQ SING Y N 31 GM6 CAT NAU SING Y N 32 GM6 CAT HAT SING N N 33 GM6 NAU CAR SING Y N 34 GM6 NAU HAU SING N N 35 GM6 CAR CAV DOUB Y N 36 GM6 CAR CAQ SING Y N 37 GM6 CAV CAX SING Y N 38 GM6 CAV HAV SING N N 39 GM6 CAX CAW DOUB Y N 40 GM6 CAX HAX SING N N 41 GM6 CAW CAS SING Y N 42 GM6 CAW HAW SING N N 43 GM6 CAS CAQ DOUB Y N 44 GM6 CAS HAS SING N N 45 GM6 CAA CAH SING N N 46 GM6 CAA HAA1 SING N N 47 GM6 CAA HAA2 SING N N 48 GM6 CAH CAJ SING N N 49 GM6 CAH CAI SING N N 50 GM6 CAH HAH SING N N 51 GM6 CAJ HAJ1 SING N N 52 GM6 CAJ HAJ2 SING N N 53 GM6 CAJ HAJ3 SING N N 54 GM6 CAI HAI1 SING N N 55 GM6 CAI HAI2 SING N N 56 GM6 CAI HAI3 SING N N 57 # # 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 GM6 SMILES ACDLabs 10.04 "O=C(NO)CC(C(=O)NC(C(=O)NC)Cc2c1ccccc1nc2)CC(C)C" GM6 SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO" GM6 SMILES CACTVS 3.341 "CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)CC(=O)NO" GM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC" GM6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CC(=O)NO)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC" GM6 InChI InChI 1.03 "InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1" GM6 InChIKey InChI 1.03 NITYDPDXAAFEIT-DYVFJYSZSA-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 GM6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide" GM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-methylamino-1-oxo-propan-2-yl]-2-(2-methylpropyl)butanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GM6 "Create component" 2003-07-03 RCSB GM6 "Modify descriptor" 2011-06-04 RCSB GM6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GM6 _pdbx_chem_comp_synonyms.name GM6001 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##