data_C1M
# 
_chem_comp.id                                    C1M 
_chem_comp.name                                  1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR OF THROMBIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-08 
_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                        182.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C1M 
_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        2C90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C1M CL1 CL1 CL 0 0 N N N 9.976  25.561 46.475 -4.052 -0.009 0.000  CL1 C1M 1  
C1M C2  C2  C  0 1 Y N N 9.965  24.157 47.511 -2.316 -0.002 -0.002 C2  C1M 2  
C1M C3  C3  C  0 1 Y N N 10.872 23.134 47.298 -1.630 1.200  0.011  C3  C1M 3  
C1M C4  C4  C  0 1 Y N N 10.886 22.018 48.134 -0.249 1.209  0.010  C4  C1M 4  
C1M C5  C5  C  0 1 Y N N 9.998  21.922 49.203 0.452  0.009  -0.005 C5  C1M 5  
C1M C6  C6  C  0 1 Y N N 9.089  22.960 49.410 -0.239 -1.196 -0.017 C6  C1M 6  
C1M C7  C7  C  0 1 Y N N 9.074  24.061 48.572 -1.620 -1.199 -0.011 C7  C1M 7  
C1M N8  N8  N  0 1 N N N 9.998  20.776 50.047 1.849  0.015  -0.007 N8  C1M 8  
C1M C9  C9  C  0 1 N N N 9.539  19.530 49.764 2.661  1.140  -0.002 C9  C1M 9  
C1M N10 N10 N  0 1 N N N 9.715  18.774 50.817 3.897  0.770  -0.003 N10 C1M 10 
C1M N11 N11 N  0 1 N N N 10.277 19.444 51.745 3.949  -0.630 -0.018 N11 C1M 11 
C1M N12 N12 N  0 1 N N N 10.472 20.661 51.367 2.659  -1.087 -0.020 N12 C1M 12 
C1M H13 H13 H  0 1 N N N 11.573 23.200 46.479 -2.176 2.132  0.022  H13 C1M 13 
C1M H14 H14 H  0 1 N N N 11.592 21.221 47.951 0.285  2.147  0.019  H14 C1M 14 
C1M H15 H15 H  0 1 N N N 8.391  22.904 50.232 0.303  -2.130 -0.028 H15 C1M 15 
C1M H16 H16 H  0 1 N N N 8.362  24.854 48.745 -2.158 -2.135 -0.020 H16 C1M 16 
C1M H17 H17 H  0 1 N N N 9.102  19.216 48.828 2.314  2.163  0.009  H17 C1M 17 
C1M H11 H11 H  0 1 N N N 9.689  19.442 52.554 4.751  -1.175 -0.025 H11 C1M 18 
C1M H12 H12 H  0 1 N N N 11.447 20.880 51.403 2.518  -1.561 0.859  H12 C1M 19 
# 
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 
C1M CL1 C2  SING N N 1  
C1M C2  C3  DOUB Y N 2  
C1M C2  C7  SING Y N 3  
C1M C3  C4  SING Y N 4  
C1M C3  H13 SING N N 5  
C1M C4  C5  DOUB Y N 6  
C1M C4  H14 SING N N 7  
C1M C5  C6  SING Y N 8  
C1M C5  N8  SING N N 9  
C1M C6  C7  DOUB Y N 10 
C1M C6  H15 SING N N 11 
C1M C7  H16 SING N N 12 
C1M N8  C9  SING N N 13 
C1M N8  N12 SING N N 14 
C1M C9  N10 DOUB N N 15 
C1M C9  H17 SING N N 16 
C1M N10 N11 SING N N 17 
C1M N11 N12 SING N N 18 
C1M N11 H11 SING N N 19 
C1M N12 H12 SING N N 20 
# 
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 
C1M SMILES           ACDLabs              10.04 Clc2ccc(N1C=NNN1)cc2                                          
C1M InChI            InChI                1.02b InChI=1/C7H7ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5,10-11H 
C1M InChIKey         InChI                1.02b RGWADVDAIDILJN-UHFFFAOYAP                                     
C1M SMILES_CANONICAL CACTVS               3.341 Clc1ccc(cc1)N2NNN=C2                                          
C1M SMILES           CACTVS               3.341 Clc1ccc(cc1)N2NNN=C2                                          
C1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N2C=NNN2)Cl                                          
C1M SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N2C=NNN2)Cl                                          
# 
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 
C1M "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-chlorophenyl)-2,3-dihydro-1H-tetrazole      
C1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-chlorophenyl)-2,3-dihydro-1,2,3,4-tetrazole 
# 
