data_N31
# 
_chem_comp.id                                    N31 
_chem_comp.name                                  N-[3-(1H-benzimidazol-1-yl)propanoyl]glycyl-L-alanyl-L-alaninamide 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-18 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        388.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N31 
_chem_comp.pdbx_model_coordinates_details        "not provided" 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3EXB 
_chem_comp.pdbx_subcomponent_list                "EXB GLY ALA ALA NH2" 
_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 
N31 C1  C2   C 0 1 Y N N 30.771 90.989 45.397 -6.309 -1.736 0.464  C2   EXB 1  
N31 C2  C5   C 0 1 Y N N 31.336 91.325 48.144 -8.597 -1.125 -0.999 C5   EXB 2  
N31 C3  C4   C 0 1 Y N N 30.182 91.873 47.577 -8.345 -2.412 -0.616 C4   EXB 3  
N31 C4  C3   C 0 1 Y N N 29.916 91.708 46.218 -7.206 -2.723 0.114  C3   EXB 4  
N31 C5  C6   C 0 1 Y N N 32.189 90.598 47.318 -7.702 -0.108 -0.655 C6   EXB 5  
N31 C6  C11  C 0 1 N N N 32.545 89.436 42.901 -3.443 0.669  0.030  C11  EXB 6  
N31 C7  C10  C 0 1 N N N 33.307 89.161 44.136 -4.610 0.951  0.979  C10  EXB 7  
N31 N1  N9   N 0 1 Y N N 32.946 89.691 45.454 -5.876 0.769  0.264  N9   EXB 8  
N31 C8  C1   C 0 1 Y N N 31.930 90.441 45.951 -6.549 -0.423 0.083  C1   EXB 9  
N31 C9  C8   C 0 1 Y N N 33.790 89.408 46.463 -6.606 1.742  -0.344 C8   EXB 10 
N31 N2  N7   N 0 1 Y N N 33.345 89.950 47.594 -7.674 1.230  -0.882 N7   EXB 11 
N31 C10 C12  C 0 1 N N N 33.249 89.440 41.746 -2.141 0.856  0.765  C12  EXB 12 
N31 O1  O    O 0 1 N N N 34.474 89.274 41.764 -2.146 1.184  1.933  O    EXB 13 
N31 N3  N    N 0 1 N N N 32.582 89.647 40.613 -0.971 0.660  0.125  N    GLY 14 
N31 C11 CA   C 0 1 N N N 33.109 89.358 39.417 0.294  0.843  0.840  CA   GLY 15 
N31 C12 C    C 0 1 N N N 32.568 88.408 38.631 1.443  0.564  -0.094 C    GLY 16 
N31 O3  O1   O 0 1 N N N 31.585 87.779 39.001 1.227  0.245  -1.244 O    GLY 17 
N31 N4  N1   N 0 1 N N N 33.099 88.169 37.434 2.712  0.670  0.348  N    ALA 18 
N31 C13 CA1  C 0 1 N N S 32.217 87.756 36.352 3.829  0.400  -0.561 CA   ALA 19 
N31 C14 C7   C 0 1 N N N 31.902 86.288 36.438 5.037  -0.017 0.239  C    ALA 20 
N31 O5  O2   O 0 1 N N N 32.669 85.527 37.012 4.971  -0.082 1.448  O    ALA 21 
N31 C15 CB   C 0 1 N N N 32.836 88.074 34.991 4.156  1.665  -1.357 CB   ALA 22 
N31 N5  N2   N 0 1 N N N 30.763 85.879 35.865 6.190  -0.318 -0.390 N    ALA 23 
N31 C16 CA2  C 0 1 N N S 30.344 84.480 35.863 7.364  -0.723 0.387  CA   ALA 24 
N31 C17 C9   C 0 1 N N N 31.405 83.590 35.286 8.615  -0.414 -0.395 C    ALA 25 
N31 O7  O3   O 0 1 N N N 32.044 83.960 34.308 8.534  0.095  -1.493 O    ALA 26 
N31 C18 CB1  C 0 1 N N N 29.094 84.307 35.003 7.296  -2.225 0.667  CB   ALA 27 
N31 N6  N3   N 0 1 N N N 31.590 82.414 35.885 9.824  -0.703 0.126  N    NH2 28 
N31 H1  H2   H 0 1 N N N 30.545 90.855 44.349 -5.427 -1.983 1.035  H2   EXB 29 
N31 H2  H5   H 0 1 N N N 31.559 91.461 49.192 -9.486 -0.894 -1.567 H5   EXB 30 
N31 H3  H4   H 0 1 N N N 29.492 92.428 48.195 -9.039 -3.195 -0.883 H4   EXB 31 
N31 H4  H3   H 0 1 N N N 29.025 92.150 45.796 -7.021 -3.745 0.409  H3   EXB 32 
N31 H5  H11  H 0 1 N N N 31.777 88.653 42.811 -3.511 -0.356 -0.334 H11  EXB 33 
N31 H6  H10  H 0 1 N N N 33.274 88.068 44.252 -4.567 0.263  1.823  H10  EXB 34 
N31 H7  H10A H 0 1 N N N 34.249 89.692 43.936 -4.543 1.977  1.342  H10A EXB 35 
N31 H8  H8   H 0 1 N N N 34.695 88.827 46.369 -6.338 2.788  -0.375 H8   EXB 36 
N31 H9  H9   H 0 1 N N N 32.158 90.459 43.014 -3.486 1.357  -0.814 H9   EXB 37 
N31 H11 H    H 0 1 N N N 31.659 90.030 40.657 -0.968 0.399  -0.809 H    GLY 38 
N31 H13 HA2  H 0 1 N N N 33.061 90.291 38.836 0.362  1.868  1.204  HA2  GLY 39 
N31 H14 HA3  H 0 1 N N N 34.093 88.938 39.673 0.337  0.154  1.684  HA3  GLY 40 
N31 H16 H1   H 0 1 N N N 34.082 88.271 37.281 2.886  0.926  1.267  H    ALA 41 
N31 H18 HA   H 0 1 N N N 31.280 88.322 36.457 3.554  -0.401 -1.247 HA   ALA 42 
N31 H19 HB1  H 0 1 N N N 32.041 88.150 34.235 4.432  2.465  -0.671 HB1  ALA 43 
N31 H20 HB2  H 0 1 N N N 33.379 89.029 35.049 4.988  1.463  -2.033 HB2  ALA 44 
N31 H21 HB3  H 0 1 N N N 33.534 87.272 34.709 3.283  1.966  -1.935 HB3  ALA 45 
N31 H23 H6   H 0 1 N N N 30.177 86.557 35.422 6.243  -0.266 -1.358 H    ALA 46 
N31 H25 HA1  H 0 1 N N N 30.150 84.202 36.909 7.382  -0.177 1.330  HA   ALA 47 
N31 H26 HB11 H 0 1 N N N 28.206 84.265 35.650 7.279  -2.771 -0.276 HB1  ALA 48 
N31 H27 HB21 H 0 1 N N N 29.004 85.158 34.312 8.170  -2.527 1.245  HB2  ALA 49 
N31 H28 HB31 H 0 1 N N N 29.172 83.373 34.427 6.392  -2.449 1.233  HB3  ALA 50 
N31 H30 HN1  H 0 1 N N N 30.960 82.322 36.656 9.889  -1.110 1.004  HN1  NH2 51 
N31 H31 HN2  H 0 1 N N N 32.259 81.726 35.605 10.629 -0.504 -0.377 HN2  NH2 52 
# 
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 
N31 C1  C4  DOUB Y N 1  
N31 C1  C8  SING Y N 2  
N31 C1  H1  SING N N 3  
N31 C2  C3  DOUB Y N 4  
N31 C2  C5  SING Y N 5  
N31 C2  H2  SING N N 6  
N31 C3  C4  SING Y N 7  
N31 C3  H3  SING N N 8  
N31 C4  H4  SING N N 9  
N31 C5  C8  DOUB Y N 10 
N31 C5  N2  SING Y N 11 
N31 C6  C7  SING N N 12 
N31 C6  C10 SING N N 13 
N31 C6  H5  SING N N 14 
N31 C7  N1  SING N N 15 
N31 C7  H6  SING N N 16 
N31 C7  H7  SING N N 17 
N31 N1  C8  SING N N 18 
N31 N1  C9  SING Y N 19 
N31 C9  N2  DOUB Y N 20 
N31 C9  H8  SING Y N 21 
N31 C10 O1  DOUB N N 22 
N31 C6  H9  SING N N 23 
N31 N3  C11 SING N N 24 
N31 N3  H11 SING N N 25 
N31 C11 C12 SING N N 26 
N31 C11 H13 SING N N 27 
N31 C11 H14 SING N N 28 
N31 C12 O3  DOUB N N 29 
N31 N4  C13 SING N N 30 
N31 N4  H16 SING N N 31 
N31 C13 C14 SING N N 32 
N31 C13 C15 SING N N 33 
N31 C13 H18 SING N N 34 
N31 C14 O5  DOUB N N 35 
N31 C15 H19 SING N N 36 
N31 C15 H20 SING N N 37 
N31 C15 H21 SING N N 38 
N31 N5  C16 SING N N 39 
N31 N5  H23 SING N N 40 
N31 C16 C17 SING N N 41 
N31 C16 C18 SING N N 42 
N31 C16 H25 SING N N 43 
N31 C17 O7  DOUB N N 44 
N31 C18 H26 SING N N 45 
N31 C18 H27 SING N N 46 
N31 C18 H28 SING N N 47 
N31 N6  H30 SING N N 48 
N31 N6  H31 SING N N 49 
N31 C10 N3  SING N N 50 
N31 C12 N4  SING N N 51 
N31 C14 N5  SING N N 52 
N31 C17 N6  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 
N31 SMILES           ACDLabs              10.04 O=C(N)C(NC(=O)C(NC(=O)CNC(=O)CCn1c2ccccc2nc1)C)C                                                                                                                                     
N31 InChI            InChI                1.02b InChI=1/C18H24N6O4/c1-11(17(19)27)23-18(28)12(2)22-16(26)9-20-15(25)7-8-24-10-21-13-5-3-4-6-14(13)24/h3-6,10-12H,7-9H2,1-2H3,(H2,19,27)(H,20,25)(H,22,26)(H,23,28)/f/h20,22-23H,19H2 
N31 InChIKey         InChI                1.02b XIYSOGRPNKXLBP-FWVABZRJCP                                                                                                                                                            
N31 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CCn1cnc2ccccc12)C(N)=O                                                                                                                             
N31 SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](C)NC(=O)CNC(=O)CCn1cnc2ccccc12)C(N)=O                                                                                                                               
N31 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)CCn1cnc2c1cccc2                                                                                                                            
N31 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N)NC(=O)C(C)NC(=O)CNC(=O)CCn1cnc2c1cccc2                                                                                                                                     
# 
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 
N31 "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(1H-benzimidazol-1-yl)propanoyl]glycyl-L-alanyl-L-alaninamide                                                           
N31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-3-(benzimidazol-1-yl)propanamide 
# 
