data_CRF
# 
_chem_comp.id                                    CRF 
_chem_comp.name                                  "[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C17 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               "THR, TRP, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        326.350 
_chem_comp.one_letter_code                       TWG 
_chem_comp.three_letter_code                     CRF 
_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        1CV7 
_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 
CRF N1   N1   N 0 1 N N N 24.650 27.297 34.017 1.153  0.605  -3.894 N1   CRF 1  
CRF CA1  CA1  C 0 1 N N R 25.500 26.252 34.558 1.226  -0.517 -2.950 CA1  CRF 2  
CRF CB1  CB1  C 0 1 N N R 26.615 25.927 33.563 2.545  -0.450 -2.178 CB1  CRF 3  
CRF CG1  CG1  C 0 1 N N N 26.076 25.159 32.381 3.716  -0.532 -3.160 CG1  CRF 4  
CRF OG1  OG1  O 0 1 N N N 27.141 27.149 33.131 2.613  0.782  -1.458 OG1  CRF 5  
CRF C1   C1   C 0 1 N N N 26.199 26.852 35.732 0.073  -0.436 -1.983 C1   CRF 6  
CRF N2   N2   N 0 1 N N N 27.394 27.458 35.687 0.202  -0.326 -0.698 N2   CRF 7  
CRF N3   N3   N 0 1 N N N 25.665 26.719 37.030 -1.243 -0.463 -2.347 N3   CRF 8  
CRF C2   C2   C 0 1 N N N 26.633 27.297 37.878 -1.996 -0.374 -1.228 C2   CRF 9  
CRF O2   O2   O 0 1 N N N 26.375 27.715 39.019 -3.212 -0.369 -1.154 O2   CRF 10 
CRF CA2  CA2  C 0 1 N N N 27.740 27.763 37.016 -1.036 -0.278 -0.122 CA2  CRF 11 
CRF CA3  CA3  C 0 1 N N N 24.312 26.509 37.353 -1.752 -0.579 -3.716 CA3  CRF 12 
CRF C3   C3   C 0 1 N N N 24.152 25.139 37.961 -1.933 0.797  -4.302 C3   CRF 13 
CRF O3   O3   O 0 1 N N N 23.307 24.921 38.832 -1.326 1.113  -5.298 O3   CRF 14 
CRF CB2  CB2  C 0 1 N N N 28.723 28.576 37.475 -1.326 -0.162 1.226  CB2  CRF 15 
CRF CG2  CG2  C 0 1 Y N N 29.925 28.689 36.819 -0.276 -0.081 2.170  CG2  CRF 16 
CRF CD1  CD1  C 0 1 Y N N 30.137 28.670 35.471 1.078  -0.101 1.907  CD1  CRF 17 
CRF CD2  CD2  C 0 1 Y N N 31.071 29.317 37.404 -0.410 0.050  3.634  CD2  CRF 18 
CRF CE2  CE2  C 0 1 Y N N 31.917 29.680 36.357 0.898  0.089  4.140  CE2  CRF 19 
CRF NE1  NE1  N 0 1 Y N N 31.343 29.257 35.177 1.765  -0.001 3.069  NE1  CRF 20 
CRF CE3  CE3  C 0 1 Y N N 31.427 29.639 38.726 -1.496 0.117  4.502  CE3  CRF 21 
CRF CZ2  CZ2  C 0 1 Y N N 33.091 30.332 36.653 1.096  0.207  5.512  CZ2  CRF 22 
CRF CZ3  CZ3  C 0 1 Y N N 32.608 30.290 39.018 -1.280 0.234  5.858  CZ3  CRF 23 
CRF CH2  CH2  C 0 1 Y N N 33.422 30.624 37.969 0.011  0.279  6.359  CH2  CRF 24 
CRF HN11 1HN1 H 0 0 N N N 23.906 27.513 34.680 1.204  1.450  -3.344 HN11 CRF 25 
CRF HN12 2HN1 H 0 0 N N N 24.284 27.056 33.095 1.993  0.571  -4.451 HN12 CRF 26 
CRF HA1  HA1  H 0 1 N N N 24.891 25.347 34.793 1.174  -1.457 -3.499 HA1  CRF 27 
CRF HB1  HB1  H 0 1 N N N 27.394 25.293 34.047 2.599  -1.283 -1.478 HB1  CRF 28 
CRF HG11 1HG1 H 0 0 N N N 26.888 24.922 31.655 4.655  -0.484 -2.610 HG11 CRF 29 
CRF HG12 2HG1 H 0 0 N N N 25.529 24.241 32.700 3.664  -1.472 -3.709 HG12 CRF 30 
CRF HG13 3HG1 H 0 0 N N N 25.231 25.696 31.891 3.661  0.301  -3.860 HG13 CRF 31 
CRF HOG  HOG  H 0 1 N N N 27.833 26.947 32.512 2.562  1.491  -2.113 HOG  CRF 32 
CRF HA31 1HA3 H 0 0 N N N 23.904 27.312 38.009 -1.041 -1.141 -4.321 HA31 CRF 33 
CRF HA32 2HA3 H 0 0 N N N 23.639 26.663 36.477 -2.710 -1.098 -3.705 HA32 CRF 34 
CRF H3   H3   H 0 1 N N N 24.705 24.208 37.748 -2.605 1.500  -3.833 H3   CRF 35 
CRF HB2  HB2  H 0 1 N N N 28.542 29.154 38.396 -2.353 -0.135 1.557  HB2  CRF 36 
CRF HD1  HD1  H 0 1 N N N 29.438 28.244 34.730 1.522  -0.186 0.926  HD1  CRF 37 
CRF HE1  HE1  H 0 1 N N N 31.742 29.360 34.244 2.733  0.006  3.140  HE1  CRF 38 
CRF HE3  HE3  H 0 1 N N N 30.757 29.372 39.561 -2.503 0.082  4.114  HE3  CRF 39 
CRF HZ2  HZ2  H 0 1 N N N 33.769 30.621 35.832 2.098  0.243  5.912  HZ2  CRF 40 
CRF HZ3  HZ3  H 0 1 N N N 32.891 30.535 40.055 -2.121 0.291  6.534  HZ3  CRF 41 
CRF HH2  HH2  H 0 1 N N N 34.370 31.142 38.190 0.169  0.370  7.424  HH2  CRF 42 
# 
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 
CRF N1  CA1  SING N N 1  
CRF N1  HN11 SING N N 2  
CRF N1  HN12 SING N N 3  
CRF CA1 CB1  SING N N 4  
CRF CA1 C1   SING N N 5  
CRF CA1 HA1  SING N N 6  
CRF CB1 CG1  SING N N 7  
CRF CB1 OG1  SING N N 8  
CRF CB1 HB1  SING N N 9  
CRF CG1 HG11 SING N N 10 
CRF CG1 HG12 SING N N 11 
CRF CG1 HG13 SING N N 12 
CRF OG1 HOG  SING N N 13 
CRF C1  N2   DOUB N N 14 
CRF C1  N3   SING N N 15 
CRF N2  CA2  SING N N 16 
CRF N3  C2   SING N N 17 
CRF N3  CA3  SING N N 18 
CRF C2  O2   DOUB N N 19 
CRF C2  CA2  SING N N 20 
CRF CA2 CB2  DOUB N Z 21 
CRF CA3 C3   SING N N 22 
CRF CA3 HA31 SING N N 23 
CRF CA3 HA32 SING N N 24 
CRF C3  O3   DOUB N N 25 
CRF C3  H3   SING N N 26 
CRF CB2 CG2  SING N N 27 
CRF CB2 HB2  SING N N 28 
CRF CG2 CD1  DOUB Y N 29 
CRF CG2 CD2  SING Y N 30 
CRF CD1 NE1  SING Y N 31 
CRF CD1 HD1  SING N N 32 
CRF CD2 CE2  DOUB Y N 33 
CRF CD2 CE3  SING Y N 34 
CRF CE2 NE1  SING Y N 35 
CRF CE2 CZ2  SING Y N 36 
CRF NE1 HE1  SING N N 37 
CRF CE3 CZ3  DOUB Y N 38 
CRF CE3 HE3  SING N N 39 
CRF CZ2 CH2  DOUB Y N 40 
CRF CZ2 HZ2  SING N N 41 
CRF CZ3 CH2  SING Y N 42 
CRF CZ3 HZ3  SING N N 43 
CRF CH2 HH2  SING N N 44 
# 
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 
CRF SMILES           ACDLabs              10.04 "O=C1N(C(=N/C1=C\c3c2ccccc2nc3)C(N)C(O)C)CC=O"                                                                                                     
CRF InChI            InChI                1.02b "InChI=1/C17H18N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,19,23H,6,18H2,1H3/b14-8-/t10-,15+/m1/s1" 
CRF InChIKey         InChI                1.02b GVDCARLAKXZKKL-JZDKRSMJBI                                                                                                                          
CRF SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC=O"                                                                                         
CRF SMILES           CACTVS               3.341 "C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC=O"                                                                                              
CRF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC=O)N)O"                                                                                           
CRF SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC=O)N)O"                                                                                                    
# 
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 
CRF "SYSTEMATIC NAME" ACDLabs              10.04 "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde" 
CRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1R,2R)-1-amino-2-hydroxy-propyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanal"                       
# 
