data_100
# 
_chem_comp.id                                    100 
_chem_comp.name                                  1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl N5 O2" 
_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                        289.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     100 
_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        1QS4 
_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 
100 N1  N1  N  0 1 Y N N -22.049 32.051 62.871 3.685  -2.436 0.273  N1  100 1  
100 N3  N3  N  0 1 Y N N -21.299 32.329 63.998 3.582  -1.301 0.875  N3  100 2  
100 C3  C3  C  0 1 Y N N -20.368 31.420 64.275 3.449  -0.366 -0.048 C3  100 3  
100 N4  N4  N  0 1 Y N N -20.525 30.534 63.291 3.470  -0.993 -1.235 N4  100 4  
100 N2  N2  N  0 1 Y N N -21.528 30.853 62.407 3.621  -2.252 -1.000 N2  100 5  
100 C8  C8  C  0 1 N N N -19.392 31.421 65.415 3.299  1.086  0.180  C8  100 6  
100 C9  C9  C  0 1 N N N -18.423 30.323 65.505 2.063  1.651  0.174  C9  100 7  
100 O1  O1  O  0 1 N N N -19.422 32.402 66.325 4.392  1.853  0.396  O1  100 8  
100 C1  C1  C  0 1 Y N N -14.890 26.585 69.681 -4.390 0.024  -0.114 C1  100 9  
100 C2  C2  C  0 1 Y N N -15.810 27.587 70.123 -3.420 -0.956 0.048  C2  100 10 
100 C10 C10 C  0 1 Y N N -16.428 28.496 69.202 -2.086 -0.611 0.106  C10 100 11 
100 C4  C4  C  0 1 Y N N -16.122 28.387 67.795 -1.714 0.727  -0.002 C4  100 12 
100 C5  C5  C  0 1 Y N N -15.193 27.366 67.347 -2.695 1.719  -0.160 C5  100 13 
100 C6  C6  C  0 1 Y N N -14.577 26.465 68.284 -4.035 1.352  -0.218 C6  100 14 
100 C7  C7  C  0 1 Y N N -16.561 29.122 66.610 -0.423 1.436  0.024  C7  100 15 
100 C12 C12 C  0 1 Y N N -15.899 28.529 65.515 -0.705 2.761  -0.123 C12 100 16 
100 N9  N9  N  0 1 Y N N -15.094 27.495 65.965 -2.046 2.935  -0.233 N9  100 17 
100 C11 C11 C  0 1 N N N -17.466 30.184 66.605 0.911  0.831  0.174  C11 100 18 
100 O2  O2  O  0 1 N N N -17.451 30.994 67.508 1.022  -0.377 0.298  O2  100 19 
100 CL1 CL1 CL 0 0 N N N -16.161 27.700 71.817 -3.888 -2.622 0.177  CL1 100 20 
100 HN1 HN1 H  0 1 N N N -22.810 32.601 62.474 3.793  -3.295 0.710  HN1 100 21 
100 H9  H9  H  0 1 N N N -18.413 29.563 64.705 1.961  2.726  0.170  H9  100 22 
100 HO1 HO1 H  0 1 N N N -18.804 32.402 67.046 4.077  2.759  0.521  HO1 100 23 
100 H1  H1  H  0 1 N N N -14.423 25.906 70.415 -5.431 -0.257 -0.159 H1  100 24 
100 H10 H10 H  0 1 N N N -17.126 29.266 69.569 -1.333 -1.375 0.232  H10 100 25 
100 H6  H6  H  0 1 N N N -13.872 25.691 67.935 -4.798 2.106  -0.343 H6  100 26 
100 H12 H12 H  0 1 N N N -15.996 28.830 64.458 0.028  3.554  -0.149 H12 100 27 
100 HN9 HN9 H  0 1 N N N -14.511 26.911 65.364 -2.486 3.792  -0.346 HN9 100 28 
# 
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 
100 N1  N3  SING Y N 1  
100 N1  N2  SING Y N 2  
100 N1  HN1 SING N N 3  
100 N3  C3  DOUB Y N 4  
100 C3  N4  SING Y N 5  
100 C3  C8  SING N N 6  
100 N4  N2  DOUB Y N 7  
100 C8  C9  DOUB N Z 8  
100 C8  O1  SING N N 9  
100 C9  C11 SING N N 10 
100 C9  H9  SING N N 11 
100 O1  HO1 SING N N 12 
100 C1  C2  DOUB Y N 13 
100 C1  C6  SING Y N 14 
100 C1  H1  SING N N 15 
100 C2  C10 SING Y N 16 
100 C2  CL1 SING N N 17 
100 C10 C4  DOUB Y N 18 
100 C10 H10 SING N N 19 
100 C4  C5  SING Y N 20 
100 C4  C7  SING Y N 21 
100 C5  C6  DOUB Y N 22 
100 C5  N9  SING Y N 23 
100 C6  H6  SING N N 24 
100 C7  C12 DOUB Y N 25 
100 C7  C11 SING N N 26 
100 C12 N9  SING Y N 27 
100 C12 H12 SING N N 28 
100 N9  HN9 SING N N 29 
100 C11 O2  DOUB N N 30 
# 
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 
100 SMILES           ACDLabs              10.04 Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3                                                                                    
100 InChI            InChI                1.02b InChI=1/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-/f/h17H 
100 InChIKey         InChI                1.02b LKVXXMOMTRBUQI-ZMJAQFGEDM                                                                                                
100 SMILES_CANONICAL CACTVS               3.341 OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3                                                                              
100 SMILES           CACTVS               3.341 OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3                                                                                
100 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)c(c[nH]2)C(=O)\C=C(\c3n[nH]nn3)/O                                                                           
100 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)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 
100 "SYSTEMATIC NAME" ACDLabs              10.04 (2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one        
100 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one 
# 
