data_LZB
# 
_chem_comp.id                                    LZB 
_chem_comp.name                                  5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H10 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        235.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VTR 
_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 
LZB C1   C1   C  0 1 N N N 31.508 8.080 66.528 31.508 8.080 66.528 C1   LZB 1  
LZB C2   C2   C  0 1 N N N 30.641 8.128 65.280 30.641 8.128 65.280 C2   LZB 2  
LZB C3   C3   C  0 1 N N N 31.475 8.289 64.012 31.475 8.289 64.012 C3   LZB 3  
LZB N4   N4   N  0 1 N N N 29.822 6.922 65.187 29.822 6.922 65.187 N4   LZB 4  
LZB C5   C5   C  0 1 Y N N 28.700 6.859 64.342 28.700 6.859 64.342 C5   LZB 5  
LZB C6   C6   C  0 1 Y N N 28.233 7.980 63.661 28.233 7.980 63.661 C6   LZB 6  
LZB C7   C7   C  0 1 Y N N 27.130 7.816 62.828 27.130 7.816 62.828 C7   LZB 7  
LZB CL8  CL8  CL 0 0 N N N 26.496 9.170 61.961 26.496 9.170 61.961 CL8  LZB 8  
LZB N9   N9   N  0 1 Y N N 26.494 6.661 62.622 26.494 6.661 62.622 N9   LZB 9  
LZB C10  C10  C  0 1 Y N N 26.935 5.587 63.294 26.935 5.587 63.294 C10  LZB 10 
LZB C11  C11  C  0 1 Y N N 26.498 4.282 63.323 26.498 4.282 63.323 C11  LZB 11 
LZB C12  C12  C  0 1 N N N 25.396 3.775 62.582 25.396 3.775 62.582 C12  LZB 12 
LZB N13  N13  N  0 1 N N N 24.515 3.368 61.980 24.515 3.368 61.980 N13  LZB 13 
LZB C14  C14  C  0 1 Y N N 27.363 3.599 64.165 27.363 3.599 64.165 C14  LZB 14 
LZB N15  N15  N  0 1 Y N N 28.316 4.439 64.677 28.316 4.439 64.677 N15  LZB 15 
LZB N16  N16  N  0 1 Y N N 28.015 5.663 64.149 28.015 5.663 64.149 N16  LZB 16 
LZB H1C1 1H1C H  0 0 N N N 32.569 8.068 66.238 32.569 8.068 66.238 H1C1 LZB 17 
LZB H1C2 2H1C H  0 0 N N N 31.307 8.966 67.148 31.307 8.966 67.148 H1C2 LZB 18 
LZB H1C3 3H1C H  0 0 N N N 31.275 7.171 67.101 31.275 7.170 67.101 H1C3 LZB 19 
LZB H2   H2   H  0 1 N N N 29.989 9.010 65.366 29.989 9.010 65.366 H2   LZB 20 
LZB H3C1 1H3C H  0 0 N N N 30.809 8.328 63.137 30.809 8.328 63.137 H3C1 LZB 21 
LZB H3C2 2H3C H  0 0 N N N 32.056 9.221 64.072 32.056 9.221 64.072 H3C2 LZB 22 
LZB H3C3 3H3C H  0 0 N N N 32.160 7.434 63.913 32.160 7.434 63.913 H3C3 LZB 23 
LZB H4   H4   H  0 1 N N N 30.439 6.201 64.871 30.439 6.201 64.871 H4   LZB 24 
LZB H6   H6   H  0 1 N N N 28.710 8.942 63.775 28.710 8.942 63.775 H6   LZB 25 
LZB H14  H14  H  0 1 N N N 27.294 2.544 64.387 27.294 2.544 64.387 H14  LZB 26 
# 
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 
LZB C1  C2   SING N N 1  
LZB C2  C3   SING N N 2  
LZB C2  N4   SING N N 3  
LZB N4  C5   SING N N 4  
LZB C5  C6   DOUB N N 5  
LZB C5  N16  SING N N 6  
LZB C6  C7   SING N N 7  
LZB C7  CL8  SING N N 8  
LZB C7  N9   DOUB N N 9  
LZB N9  C10  SING N N 10 
LZB C10 C11  DOUB N N 11 
LZB C10 N16  SING N N 12 
LZB C11 C12  SING Y N 13 
LZB C11 C14  SING Y N 14 
LZB C12 N13  TRIP Y N 15 
LZB C14 N15  DOUB N N 16 
LZB N15 N16  SING N N 17 
LZB C1  H1C1 SING Y N 18 
LZB C1  H1C2 SING Y N 19 
LZB C1  H1C3 SING Y N 20 
LZB C2  H2   SING Y N 21 
LZB C3  H3C1 SING N N 22 
LZB C3  H3C2 SING Y N 23 
LZB C3  H3C3 SING N N 24 
LZB N4  H4   SING Y N 25 
LZB C6  H6   SING N N 26 
LZB C14 H14  SING Y N 27 
# 
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 
LZB SMILES           ACDLabs              10.04 N#Cc1cnn2c(cc(Cl)nc12)NC(C)C                                                     
LZB InChI            InChI                1.02b InChI=1/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3 
LZB InChIKey         InChI                1.02b HFTLYNKTSANXFA-UHFFFAOYAA                                                        
LZB SMILES_CANONICAL CACTVS               3.341 CC(C)Nc1cc(Cl)nc2n1ncc2C#N                                                       
LZB SMILES           CACTVS               3.341 CC(C)Nc1cc(Cl)nc2n1ncc2C#N                                                       
LZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)Cl                                                       
LZB SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)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 
LZB "SYSTEMATIC NAME" ACDLabs              10.04 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile 
LZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile     
# 
