data_RC7
# 
_chem_comp.id                                    RC7 
_chem_comp.name                                  "{(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C17 H18 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               HIS,TYR,GLY 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (HIS, TYR, GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-23 
_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                        342.349 
_chem_comp.one_letter_code                       HYG 
_chem_comp.three_letter_code                     RC7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
RC7 C1   C1   C 0 1 N N R 105.845 65.237 15.839 0.820  0.730  1.106  C1   RC7 1  
RC7 N2   N2   N 0 1 N N N 106.000 63.925 15.588 -0.567 0.738  0.630  N2   RC7 2  
RC7 CA2  CA2  C 0 1 N N N 106.262 63.346 16.780 -0.778 1.830  0.004  CA2  RC7 3  
RC7 C2   C2   C 0 1 N N N 106.267 64.246 17.763 0.448  2.661  -0.001 C2   RC7 4  
RC7 O2   O2   O 0 1 N N N 106.473 64.033 18.989 0.562  3.754  -0.518 O2   RC7 5  
RC7 N3   N3   N 0 1 N N N 106.027 65.419 17.171 1.417  1.998  0.665  N3   RC7 6  
RC7 CA3  CA3  C 0 1 N N N 106.326 66.636 17.963 2.790  2.452  0.900  CA3  RC7 7  
RC7 C    C    C 0 1 N N N 105.329 67.292 18.832 3.672  1.992  -0.232 C    RC7 8  
RC7 O    O    O 0 1 N N N 105.675 68.216 19.549 3.203  1.351  -1.142 O    RC7 9  
RC7 CA1  CA1  C 0 1 N N N 105.531 66.296 14.884 1.578  -0.449 0.494  CA1  RC7 10 
RC7 CB2  CB2  C 0 1 N N N 106.524 61.858 16.908 -2.085 2.218  -0.638 CB2  RC7 11 
RC7 CG2  CG2  C 0 1 Y N N 106.586 60.724 15.911 -3.095 1.121  -0.423 CG2  RC7 12 
RC7 CD1  CD1  C 0 1 Y N N 106.361 60.942 14.494 -3.206 0.095  -1.344 CD1  RC7 13 
RC7 CD2  CD2  C 0 1 Y N N 106.910 59.394 16.413 -3.905 1.138  0.697  CD2  RC7 14 
RC7 CE1  CE1  C 0 1 Y N N 106.467 59.806 13.572 -4.131 -0.912 -1.150 CE1  RC7 15 
RC7 CE2  CE2  C 0 1 Y N N 107.015 58.287 15.516 -4.832 0.133  0.896  CE2  RC7 16 
RC7 CZ   CZ   C 0 1 Y N N 106.802 58.475 14.102 -4.949 -0.894 -0.029 CZ   RC7 17 
RC7 OH   OH   O 0 1 N N N 106.914 57.412 13.267 -5.860 -1.884 0.164  OH   RC7 18 
RC7 CB1  CB1  C 0 1 N N N 105.312 66.039 13.467 0.921  -1.760 0.932  CB1  RC7 19 
RC7 CG1  CG1  C 0 1 Y N N 104.971 67.005 12.446 1.667  -2.922 0.329  CG1  RC7 20 
RC7 ND1  ND1  N 0 1 Y N N 104.838 68.293 12.769 1.924  -3.103 -0.975 ND1  RC7 21 
RC7 CD3  CD3  C 0 1 Y N N 104.728 66.870 11.116 2.198  -3.958 1.006  CD3  RC7 22 
RC7 NE1  NE1  N 0 1 Y N N 104.450 68.079 10.642 2.781  -4.780 0.079  NE1  RC7 23 
RC7 CE3  CE3  C 0 1 Y N N 104.511 68.956 11.619 2.589  -4.214 -1.133 CE3  RC7 24 
RC7 OXT  OXT  O 0 1 N Y N 104.154 66.683 18.737 4.980  2.295  -0.229 OXT  RC7 25 
RC7 HXT  HXT  H 0 1 N Y N 103.542 67.078 19.347 5.505  1.978  -0.976 HXT  RC7 26 
RC7 HOH  HOH  H 0 1 N N N 106.940 57.717 12.368 -5.521 -2.637 0.668  HOH  RC7 27 
RC7 HE2  HE2  H 0 1 N N N 107.255 57.306 15.898 -5.464 0.147  1.771  HE2  RC7 28 
RC7 HD2  HD2  H 0 1 N N N 107.072 59.245 17.470 -3.814 1.938  1.417  HD2  RC7 29 
RC7 HD1  HD1  H 0 1 N N N 106.119 61.927 14.123 -2.570 0.082  -2.217 HD1  RC7 30 
RC7 HE1  HE1  H 0 1 N N N 106.301 59.945 12.514 -4.218 -1.712 -1.869 HE1  RC7 31 
RC7 HB21 1HB2 H 0 0 N N N 107.533 61.838 17.345 -2.450 3.142  -0.189 HB21 RC7 32 
RC7 HB22 2HB2 H 0 0 N N N 105.547 61.594 17.340 -1.934 2.369  -1.707 HB22 RC7 33 
RC7 H1   H1   H 0 1 N N N 105.642 65.924 15.004 0.842  0.665  2.194  H1   RC7 34 
RC7 HA31 1HA3 H 0 0 N N N 107.149 66.349 18.634 2.808  3.541  0.955  HA31 RC7 35 
RC7 HA32 2HA3 H 0 0 N N N 106.478 67.390 17.177 3.155  2.034  1.838  HA32 RC7 36 
RC7 HA11 1HA1 H 0 0 N N N 104.593 66.744 15.246 1.550  -0.375 -0.593 HA11 RC7 37 
RC7 HA12 2HA1 H 0 0 N N N 106.462 66.881 14.872 2.614  -0.431 0.833  HA12 RC7 38 
RC7 HB11 1HB1 H 0 0 N N N 106.268 65.616 13.123 0.948  -1.835 2.019  HB11 RC7 39 
RC7 HB12 2HB1 H 0 0 N N N 104.365 65.483 13.522 -0.115 -1.778 0.592  HB12 RC7 40 
RC7 HD3  HD3  H 0 1 N N N 104.756 65.951 10.550 2.170  -4.111 2.074  HD3  RC7 41 
RC7 HNE1 HNE1 H 0 0 N N N 104.229 68.289 9.690  3.248  -5.611 0.259  HNE1 RC7 42 
RC7 HE3  HE3  H 0 1 N N N 104.333 70.017 11.529 2.932  -4.615 -2.075 HE3  RC7 43 
# 
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 
RC7 C1  N2   SING N N 1  
RC7 C1  H1   SING N N 2  
RC7 C1  N3   SING N N 3  
RC7 C1  CA1  SING N N 4  
RC7 N2  CA2  DOUB N N 5  
RC7 CA2 CB2  SING N N 6  
RC7 CA2 C2   SING N N 7  
RC7 C2  N3   SING N N 8  
RC7 C2  O2   DOUB N N 9  
RC7 N3  CA3  SING N N 10 
RC7 CA3 HA31 SING N N 11 
RC7 CA3 HA32 SING N N 12 
RC7 CA3 C    SING N N 13 
RC7 C   O    DOUB N N 14 
RC7 C   OXT  SING N N 15 
RC7 OXT HXT  SING N N 16 
RC7 CA1 HA11 SING N N 17 
RC7 CA1 HA12 SING N N 18 
RC7 CA1 CB1  SING N N 19 
RC7 CB2 CG2  SING N N 20 
RC7 CB2 HB21 SING N N 21 
RC7 CB2 HB22 SING Y N 22 
RC7 CG2 CD2  DOUB Y N 23 
RC7 CG2 CD1  SING N N 24 
RC7 CD1 HD1  SING Y N 25 
RC7 CD1 CE1  DOUB Y N 26 
RC7 CD2 CE2  SING N N 27 
RC7 CD2 HD2  SING Y N 28 
RC7 CE1 CZ   SING N N 29 
RC7 CE1 HE1  SING Y N 30 
RC7 CE2 CZ   DOUB N N 31 
RC7 CE2 HE2  SING N N 32 
RC7 CZ  OH   SING N N 33 
RC7 OH  HOH  SING N N 34 
RC7 CB1 HB11 SING N N 35 
RC7 CB1 HB12 SING N N 36 
RC7 CB1 CG1  SING Y N 37 
RC7 CG1 CD3  DOUB Y N 38 
RC7 CG1 ND1  SING Y N 39 
RC7 ND1 CE3  DOUB N N 40 
RC7 CD3 HD3  SING Y N 41 
RC7 CD3 NE1  SING N N 42 
RC7 NE1 HNE1 SING Y N 43 
RC7 NE1 CE3  SING N N 44 
RC7 CE3 HE3  SING N N 45 
# 
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 
RC7 SMILES           ACDLabs              10.04 "O=C(O)CN1C(=O)C(=NC1CCc2ncnc2)Cc3ccc(O)cc3"                                                                                                                 
RC7 InChI            InChI                1.02b "InChI=1/C17H18N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-2,4-5,8,10,15,22H,3,6-7,9H2,(H,18,19)(H,23,24)/f/h18,23H" 
RC7 InChIKey         InChI                1.02b JWVFUFONFHIVNM-LRQUTDIWCW                                                                                                                                    
RC7 SMILES_CANONICAL CACTVS               3.341 "OC(=O)CN1[C@H](CCc2c[nH]cn2)N=C(Cc3ccc(O)cc3)C1=O"                                                                                                          
RC7 SMILES           CACTVS               3.341 "OC(=O)CN1[CH](CCc2c[nH]cn2)N=C(Cc3ccc(O)cc3)C1=O"                                                                                                           
RC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)CCc3c[nH]cn3)O"                                                                                                              
RC7 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)CCc3c[nH]cn3)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 
RC7 "SYSTEMATIC NAME" ACDLabs              10.04 "{(2R)-4-(4-hydroxybenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid" 
RC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(4-hydroxyphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-2H-imidazol-1-yl]ethanoic acid"      
# 
