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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h21,23-24H 
GM6 InChIKey         InChI                1.02b NITYDPDXAAFEIT-CEUOWLFHDD                                                                                                                                                                      
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                                                                                                                                             
# 
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"     
# 
