data_NMP
# 
_chem_comp.id                                    NMP 
_chem_comp.name                                  2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H32 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-09 
_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                        400.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NMP 
_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        1M4B 
_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 
NMP S27  S27  S 0 1 N N N 23.582 -10.924 -1.682 -1.056 -0.190 -10.213 S27  NMP 1  
NMP C26  C26  C 0 1 N N N 22.329 -9.781  -2.307 -0.416 -1.001 -8.722  C26  NMP 2  
NMP C25  C25  C 0 1 N N N 20.917 -10.218 -1.945 -0.404 -0.001 -7.563  C25  NMP 3  
NMP C24  C24  C 0 1 N N N 19.885 -9.416  -2.728 0.134  -0.685 -6.305  C24  NMP 4  
NMP N23  N23  N 0 1 N N N 19.481 -8.219  -2.018 0.145  0.271  -5.196  N23  NMP 5  
NMP C20  C20  C 0 1 N N N 20.009 -7.030  -2.301 0.584  -0.111 -3.981  C20  NMP 6  
NMP O21  O21  O 0 1 N N N 20.805 -6.843  -3.206 0.969  -1.247 -3.805  O21  NMP 7  
NMP C19  C19  C 0 1 N N S 19.583 -5.887  -1.433 0.595  0.873  -2.839  C19  NMP 8  
NMP C22  C22  C 0 1 N N N 18.513 -5.082  -2.156 1.491  2.060  -3.199  C22  NMP 9  
NMP N18  N18  N 0 1 N N N 20.710 -5.037  -1.104 1.112  0.218  -1.635  N18  NMP 10 
NMP C16  C16  C 0 1 N N N 21.776 -5.510  -0.464 0.689  0.616  -0.418  C16  NMP 11 
NMP O17  O17  O 0 1 N N N 21.920 -6.686  -0.171 -0.117 1.515  -0.321  O17  NMP 12 
NMP C15  C15  C 0 1 N N N 22.840 -4.504  -0.101 1.221  -0.057 0.820   C15  NMP 13 
NMP N14  N14  N 0 1 N N N 24.164 -5.010  -0.398 0.612  0.551  2.005   N14  NMP 14 
NMP C6   C6   C 0 1 N N N 24.824 -4.576  -1.466 0.940  0.106  3.235   C6   NMP 15 
NMP O7   O7   O 0 1 N N N 24.482 -3.593  -2.107 1.739  -0.797 3.359   O7   NMP 16 
NMP C5   C5   C 0 1 N N R 26.028 -5.368  -1.864 0.314  0.732  4.454   C5   NMP 17 
NMP N4   N4   N 0 1 N N N 27.211 -4.538  -1.944 1.249  0.651  5.579   N4   NMP 18 
NMP C2   C2   C 0 1 N N N 27.989 -4.349  -0.882 1.687  -0.573 6.022   C2   NMP 19 
NMP N3   N3   N 0 1 N N N 27.677 -4.905  0.289  2.565  -0.649 7.078   N3   NMP 20 
NMP N1   N1   N 0 1 N N N 29.087 -3.609  -0.989 1.271  -1.663 5.442   N1   NMP 21 
NMP C8   C8   C 0 1 N N N 25.765 -6.007  -3.217 -0.973 -0.015 4.807   C8   NMP 22 
NMP C9   C9   C 0 1 N N N 26.764 -7.121  -3.488 -1.608 0.620  6.045   C9   NMP 23 
NMP C10  C10  C 0 1 N N N 26.550 -7.677  -4.887 -2.896 -0.127 6.398   C10  NMP 24 
NMP C11  C11  C 0 1 N N N 25.126 -8.197  -5.037 -3.872 -0.043 5.223   C11  NMP 25 
NMP C12  C12  C 0 1 N N N 24.093 -7.128  -4.695 -3.237 -0.678 3.985   C12  NMP 26 
NMP C13  C13  C 0 1 N N N 24.348 -6.555  -3.306 -1.949 0.068  3.632   C13  NMP 27 
NMP H27  H27  H 0 1 N N N 24.463 -10.651 -1.908 -0.983 -1.213 -11.084 H27  NMP 28 
NMP H261 1H26 H 0 0 N N N 22.528 -8.738  -1.964 0.598  -1.354 -8.907  H261 NMP 29 
NMP H262 2H26 H 0 0 N N N 22.434 -9.630  -3.406 -1.054 -1.846 -8.466  H262 NMP 30 
NMP H251 1H25 H 0 0 N N N 20.777 -11.315 -2.081 -1.419 0.351  -7.378  H251 NMP 31 
NMP H252 2H25 H 0 0 N N N 20.736 -10.161 -0.846 0.233  0.844  -7.819  H252 NMP 32 
NMP H241 1H24 H 0 0 N N N 20.250 -9.175  -3.753 1.149  -1.038 -6.491  H241 NMP 33 
NMP H242 2H24 H 0 0 N N N 19.004 -10.043 -2.999 -0.503 -1.531 -6.049  H242 NMP 34 
NMP H23  H23  H 0 1 N N N 18.783 -8.213  -1.274 -0.162 1.180  -5.337  H23  NMP 35 
NMP H19  H19  H 0 1 N N N 19.169 -6.292  -0.479 -0.419 1.226  -2.654  H19  NMP 36 
NMP H221 1H22 H 0 0 N N N 18.195 -4.230  -1.509 2.505  1.707  -3.384  H221 NMP 37 
NMP H222 2H22 H 0 0 N N N 18.846 -4.745  -3.165 1.106  2.547  -4.095  H222 NMP 38 
NMP H223 3H22 H 0 0 N N N 17.652 -5.713  -2.476 1.499  2.772  -2.373  H223 NMP 39 
NMP H18  H18  H 0 1 N N N 20.755 -4.045  -1.337 1.757  -0.500 -1.713  H18  NMP 40 
NMP H151 1H15 H 0 0 N N N 22.657 -3.519  -0.592 0.976  -1.119 0.790   H151 NMP 41 
NMP H152 2H15 H 0 0 N N N 22.753 -4.182  0.963  2.303  0.064  0.864   H152 NMP 42 
NMP H14  H14  H 0 1 N N N 24.652 -5.702  0.169  -0.026 1.273  1.906   H14  NMP 43 
NMP H5   H5   H 0 1 N N N 26.211 -6.147  -1.088 0.083  1.777  4.248   H5   NMP 44 
NMP H4   H4   H 0 1 N N N 26.932 -3.623  -2.299 1.559  1.462  6.011   H4   NMP 45 
NMP H31  1H3  H 0 1 N N N 28.273 -4.760  1.103  2.874  -1.513 7.391   H31  NMP 46 
NMP H32  2H3  H 0 1 N N N 27.565 -5.909  0.147  2.875  0.161  7.510   H32  NMP 47 
NMP H1   H1   H 0 1 N N N 30.000 -4.055  -0.906 1.580  -2.528 5.755   H1   NMP 48 
NMP H8   H8   H 0 1 N N N 25.884 -5.212  -3.990 -0.741 -1.060 5.013   H8   NMP 49 
NMP H91  1H9  H 0 1 N N N 27.816 -6.789  -3.325 -0.912 0.560  6.882   H91  NMP 50 
NMP H92  2H9  H 0 1 N N N 26.723 -7.918  -2.709 -1.840 1.665  5.839   H92  NMP 51 
NMP H101 1H10 H 0 0 N N N 26.805 -6.930  -5.674 -2.664 -1.172 6.604   H101 NMP 52 
NMP H102 2H10 H 0 0 N N N 27.306 -8.454  -5.145 -3.349 0.325  7.280   H102 NMP 53 
NMP H111 1H11 H 0 0 N N N 24.952 -8.617  -6.054 -4.790 -0.575 5.475   H111 NMP 54 
NMP H112 2H11 H 0 0 N N N 24.966 -9.122  -4.435 -4.104 1.001  5.017   H112 NMP 55 
NMP H121 1H12 H 0 0 N N N 24.054 -6.328  -5.470 -3.006 -1.723 4.191   H121 NMP 56 
NMP H122 2H12 H 0 0 N N N 23.051 -7.512  -4.798 -3.933 -0.618 3.148   H122 NMP 57 
NMP H131 1H13 H 0 0 N N N 24.137 -7.299  -2.502 -2.181 1.113  3.426   H131 NMP 58 
NMP H132 2H13 H 0 0 N N N 23.586 -5.790  -3.024 -1.496 -0.383 2.750   H132 NMP 59 
# 
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 
NMP S27 C26  SING N N 1  
NMP S27 H27  SING N N 2  
NMP C26 C25  SING N N 3  
NMP C26 H261 SING N N 4  
NMP C26 H262 SING N N 5  
NMP C25 C24  SING N N 6  
NMP C25 H251 SING N N 7  
NMP C25 H252 SING N N 8  
NMP C24 N23  SING N N 9  
NMP C24 H241 SING N N 10 
NMP C24 H242 SING N N 11 
NMP N23 C20  SING N N 12 
NMP N23 H23  SING N N 13 
NMP C20 O21  DOUB N N 14 
NMP C20 C19  SING N N 15 
NMP C19 C22  SING N N 16 
NMP C19 N18  SING N N 17 
NMP C19 H19  SING N N 18 
NMP C22 H221 SING N N 19 
NMP C22 H222 SING N N 20 
NMP C22 H223 SING N N 21 
NMP N18 C16  SING N N 22 
NMP N18 H18  SING N N 23 
NMP C16 O17  DOUB N N 24 
NMP C16 C15  SING N N 25 
NMP C15 N14  SING N N 26 
NMP C15 H151 SING N N 27 
NMP C15 H152 SING N N 28 
NMP N14 C6   SING N N 29 
NMP N14 H14  SING N N 30 
NMP C6  O7   DOUB N N 31 
NMP C6  C5   SING N N 32 
NMP C5  N4   SING N N 33 
NMP C5  C8   SING N N 34 
NMP C5  H5   SING N N 35 
NMP N4  C2   SING N N 36 
NMP N4  H4   SING N N 37 
NMP C2  N3   SING N N 38 
NMP C2  N1   DOUB N N 39 
NMP N3  H31  SING N N 40 
NMP N3  H32  SING N N 41 
NMP N1  H1   SING N N 42 
NMP C8  C9   SING N N 43 
NMP C8  C13  SING N N 44 
NMP C8  H8   SING N N 45 
NMP C9  C10  SING N N 46 
NMP C9  H91  SING N N 47 
NMP C9  H92  SING N N 48 
NMP C10 C11  SING N N 49 
NMP C10 H101 SING N N 50 
NMP C10 H102 SING N N 51 
NMP C11 C12  SING N N 52 
NMP C11 H111 SING N N 53 
NMP C11 H112 SING N N 54 
NMP C12 C13  SING N N 55 
NMP C12 H121 SING N N 56 
NMP C12 H122 SING N N 57 
NMP C13 H131 SING N N 58 
NMP C13 H132 SING N N 59 
# 
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 
NMP SMILES           ACDLabs              10.04 O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C                                                                                                                                                  
NMP InChI            InChI                1.02b InChI=1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1/f/h18,20-23H,19H2 
NMP InChIKey         InChI                1.02b YLLNYDDZOMCFDE-DCYAQVLEDJ                                                                                                                                                                          
NMP SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS                                                                                                                                              
NMP SMILES           CACTVS               3.341 C[CH](NC(=O)CNC(=O)[CH](NC(N)=N)C1CCCCC1)C(=O)NCCCS                                                                                                                                                
NMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N                                                                                                                                            
NMP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCCC1)NC(=N)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 
NMP "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide                        
NMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[2-[[(2R)-2-carbamimidamido-2-cyclohexyl-ethanoyl]amino]ethanoylamino]-N-(3-sulfanylpropyl)propanamide 
# 
