data_IGP
# 
_chem_comp.id                                    IGP 
_chem_comp.name                                  "INDOLE-3-GLYCEROL PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        287.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IGP 
_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        1A53 
_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 
IGP C1   C1   C 0 1 N N N -5.294 -22.151 30.299 -0.229 -0.254 1.815  C1   IGP 1  
IGP P    P    P 0 1 N N N -6.325 -23.154 28.272 0.324  0.083  4.170  P    IGP 2  
IGP OP1  OP1  O 0 1 N N N -6.444 -24.502 28.770 0.877  1.163  5.227  OP1  IGP 3  
IGP OP2  OP2  O 0 1 N N N -7.499 -22.713 27.515 -1.153 -0.385 4.604  OP2  IGP 4  
IGP OP3  OP3  O 0 1 N N N -5.057 -23.031 27.529 1.226  -1.089 4.144  OP3  IGP 5  
IGP OP4  OP4  O 0 1 N N N -6.270 -22.237 29.480 0.266  0.748  2.704  OP4  IGP 6  
IGP C2   C2   C 0 1 N N R -5.433 -21.377 31.607 -0.309 0.315  0.397  C2   IGP 7  
IGP O2   O2   O 0 1 N N N -4.769 -20.084 31.472 0.992  0.724  -0.024 O2   IGP 8  
IGP C3   C3   C 0 1 N N S -6.798 -21.359 32.214 -0.840 -0.758 -0.554 C3   IGP 9  
IGP O3   O3   O 0 1 N N N -6.429 -22.569 32.922 -2.142 -1.168 -0.131 O3   IGP 10 
IGP CG   CG   C 0 1 Y N N -7.086 -20.503 33.396 -0.918 -0.197 -1.950 CG   IGP 11 
IGP CD2  CD2  C 0 1 Y N N -7.452 -20.851 34.738 0.139  -0.228 -2.963 CD2  IGP 12 
IGP CE2  CE2  C 0 1 Y N N -7.284 -19.665 35.522 -0.391 0.408  -4.099 CE2  IGP 13 
IGP CE3  CE3  C 0 1 Y N N -7.845 -22.041 35.436 1.437  -0.741 -2.994 CE3  IGP 14 
IGP CD1  CD1  C 0 1 Y N N -6.833 -19.168 33.365 -1.969 0.431  -2.500 CD1  IGP 15 
IGP NE1  NE1  N 0 1 Y N N -6.934 -18.643 34.651 -1.673 0.800  -3.784 NE1  IGP 16 
IGP CZ2  CZ2  C 0 1 Y N N -7.452 -19.603 36.934 0.393  0.529  -5.241 CZ2  IGP 17 
IGP CZ3  CZ3  C 0 1 Y N N -8.024 -21.994 36.834 2.190  -0.611 -4.127 CZ3  IGP 18 
IGP CH2  CH2  C 0 1 Y N N -7.825 -20.770 37.574 1.673  0.021  -5.249 CH2  IGP 19 
IGP H11  1H1  H 0 1 N N N -4.953 -23.184 30.542 -1.222 -0.567 2.138  H11  IGP 20 
IGP H12  2H1  H 0 1 N N N -4.413 -21.745 29.747 0.442  -1.113 1.824  H12  IGP 21 
IGP HOP1 1HOP H 0 0 N N N -5.682 -24.788 29.260 0.895  0.726  6.090  HOP1 IGP 22 
IGP HOP2 2HOP H 0 0 N N N -7.420 -21.824 27.186 -1.708 0.406  4.608  HOP2 IGP 23 
IGP H2   H2   H 0 1 N N N -4.896 -21.947 32.400 -0.981 1.173  0.388  H2   IGP 24 
IGP HO2  HO2  H 0 1 N N N -4.855 -19.602 32.286 1.554  -0.062 -0.002 HO2  IGP 25 
IGP H3   H3   H 0 1 N N N -7.609 -21.133 31.483 -0.168 -1.616 -0.544 H3   IGP 26 
IGP HO3  HO3  H 0 1 N N N -7.297 -22.557 33.308 -2.704 -0.381 -0.154 HO3  IGP 27 
IGP HE3  HE3  H 0 1 N N N -8.009 -22.990 34.898 1.845  -1.235 -2.125 HE3  IGP 28 
IGP HD1  HD1  H 0 1 N N N -6.586 -18.604 32.449 -2.910 0.618  -2.003 HD1  IGP 29 
IGP HN1  HN1  H 0 1 N N N -6.777 -17.669 34.912 -2.275 1.268  -4.382 HN1  IGP 30 
IGP HZ2  HZ2  H 0 1 N N N -7.297 -18.678 37.514 -0.000 1.019  -6.120 HZ2  IGP 31 
IGP HZ3  HZ3  H 0 1 N N N -8.321 -22.921 37.352 3.196  -1.004 -4.149 HZ3  IGP 32 
IGP HH2  HH2  H 0 1 N N N -7.962 -20.724 38.667 2.281  0.115  -6.137 HH2  IGP 33 
# 
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 
IGP C1  OP4  SING N N 1  
IGP C1  C2   SING N N 2  
IGP C1  H11  SING N N 3  
IGP C1  H12  SING N N 4  
IGP P   OP1  SING N N 5  
IGP P   OP2  SING N N 6  
IGP P   OP3  DOUB N N 7  
IGP P   OP4  SING N N 8  
IGP OP1 HOP1 SING N N 9  
IGP OP2 HOP2 SING N N 10 
IGP C2  O2   SING N N 11 
IGP C2  C3   SING N N 12 
IGP C2  H2   SING N N 13 
IGP O2  HO2  SING N N 14 
IGP C3  O3   SING N N 15 
IGP C3  CG   SING N N 16 
IGP C3  H3   SING N N 17 
IGP O3  HO3  SING N N 18 
IGP CG  CD2  SING Y N 19 
IGP CG  CD1  DOUB Y N 20 
IGP CD2 CE2  DOUB Y N 21 
IGP CD2 CE3  SING Y N 22 
IGP CE2 NE1  SING Y N 23 
IGP CE2 CZ2  SING Y N 24 
IGP CE3 CZ3  DOUB Y N 25 
IGP CE3 HE3  SING N N 26 
IGP CD1 NE1  SING Y N 27 
IGP CD1 HD1  SING N N 28 
IGP NE1 HN1  SING N N 29 
IGP CZ2 CH2  DOUB Y N 30 
IGP CZ2 HZ2  SING N N 31 
IGP CZ3 CH2  SING Y N 32 
IGP CZ3 HZ3  SING N N 33 
IGP CH2 HH2  SING N N 34 
# 
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 
IGP SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)c2c1ccccc1nc2                                                                                               
IGP InChI            InChI                1.02b InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1/f/h15-16H 
IGP InChIKey         InChI                1.02b NQEQTYPJSIEPHW-NSGVORINDC                                                                                                      
IGP SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12                                                                                 
IGP SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)c1c[nH]c2ccccc12                                                                                    
IGP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](COP(=O)(O)O)O)O                                                                              
IGP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)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 
IGP "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate"   
IGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl] dihydrogen phosphate" 
# 
