data_LZC
# 
_chem_comp.id                                    LZC 
_chem_comp.name                                  5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H23 N7" 
_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                        313.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZC 
_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        2VTS 
_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 
LZC C1   C1   C 0 1 N N N 31.724 8.041  67.511 31.724 8.041  67.511 C1   LZC 1  
LZC C2   C2   C 0 1 N N N 31.010 8.097  66.160 31.010 8.097  66.160 C2   LZC 2  
LZC C3   C3   C 0 1 N N N 31.989 8.038  64.987 31.989 8.038  64.987 C3   LZC 3  
LZC N4   N4   N 0 1 N N N 30.056 7.005  66.051 30.056 7.005  66.051 N4   LZC 4  
LZC C5   C5   C 0 1 Y N N 28.956 7.059  65.207 28.956 7.059  65.207 C5   LZC 5  
LZC C6   C6   C 0 1 Y N N 28.519 8.204  64.556 28.519 8.204  64.556 C6   LZC 6  
LZC C7   C7   C 0 1 Y N N 27.409 8.109  63.726 27.409 8.109  63.726 C7   LZC 7  
LZC N8   N8   N 0 1 N N N 26.910 9.187  63.036 26.910 9.187  63.036 N8   LZC 8  
LZC C9   C9   C 0 1 N N N 25.933 9.063  61.968 25.933 9.063  61.968 C9   LZC 9  
LZC C10  C10  C 0 1 N N N 25.409 10.449 61.590 25.409 10.449 61.590 C10  LZC 10 
LZC C11  C11  C 0 1 N N N 24.452 10.392 60.419 24.452 10.392 60.419 C11  LZC 11 
LZC C12  C12  C 0 1 N N N 25.166 9.809  59.220 25.166 9.809  59.220 C12  LZC 12 
LZC N13  N13  N 0 1 N N N 24.251 9.818  58.028 24.251 9.818  58.028 N13  LZC 13 
LZC C14  C14  C 0 1 N N N 25.662 8.389  59.512 25.662 8.389  59.512 C14  LZC 14 
LZC C15  C15  C 0 1 N N N 26.555 8.346  60.754 26.555 8.346  60.754 C15  LZC 15 
LZC N16  N16  N 0 1 Y N N 26.724 6.959  63.552 26.724 6.959  63.552 N16  LZC 16 
LZC C17  C17  C 0 1 Y N N 27.159 5.864  64.177 27.159 5.864  64.177 C17  LZC 17 
LZC C18  C18  C 0 1 Y N N 26.731 4.564  64.172 26.731 4.564  64.172 C18  LZC 18 
LZC C19  C19  C 0 1 N N N 25.612 4.078  63.454 25.612 4.078  63.454 C19  LZC 19 
LZC N20  N20  N 0 1 N N N 24.704 3.687  62.863 24.704 3.687  62.863 N20  LZC 20 
LZC C21  C21  C 0 1 Y N N 27.581 3.863  65.032 27.581 3.863  65.032 C21  LZC 21 
LZC N22  N22  N 0 1 Y N N 28.505 4.676  65.563 28.505 4.676  65.563 N22  LZC 22 
LZC N23  N23  N 0 1 Y N N 28.241 5.904  65.012 28.241 5.904  65.012 N23  LZC 23 
LZC H1C1 1H1C H 0 0 N N N 32.812 8.028  67.351 32.812 8.028  67.351 H1C1 LZC 24 
LZC H1C2 2H1C H 0 0 N N N 31.452 8.925  68.106 31.452 8.925  68.106 H1C2 LZC 25 
LZC H1C3 3H1C H 0 0 N N N 31.421 7.130  68.048 31.421 7.130  68.048 H1C3 LZC 26 
LZC H2   H2   H 0 1 N N N 30.483 9.061  66.112 30.483 9.061  66.112 H2   LZC 27 
LZC H3C1 1H3C H 0 0 N N N 31.428 8.024  64.041 31.428 8.024  64.041 H3C1 LZC 28 
LZC H3C2 2H3C H 0 0 N N N 32.644 8.921  65.012 32.644 8.921  65.011 H3C2 LZC 29 
LZC H3C3 3H3C H 0 0 N N N 32.599 7.126  65.065 32.599 7.126  65.065 H3C3 LZC 30 
LZC H4   H4   H 0 1 N N N 30.589 6.218  65.741 30.589 6.218  65.741 H4   LZC 31 
LZC H6   H6   H 0 1 N N N 29.029 9.146  64.691 29.029 9.146  64.691 H6   LZC 32 
LZC H8   H8   H 0 1 N N N 26.470 9.759  63.728 26.470 9.759  63.728 H8   LZC 33 
LZC H9   H9   H 0 1 N N N 25.085 8.454  62.315 25.085 8.454  62.315 H9   LZC 34 
LZC H101 1H10 H 0 0 N N N 24.880 10.873 62.456 24.880 10.873 62.456 H101 LZC 35 
LZC H102 2H10 H 0 0 N N N 26.268 11.071 61.299 26.268 11.071 61.299 H102 LZC 36 
LZC H151 1H15 H 0 0 N N N 27.508 8.840  60.512 27.508 8.840  60.512 H151 LZC 37 
LZC H152 2H15 H 0 0 N N N 26.691 7.289  61.028 26.691 7.289  61.028 H152 LZC 38 
LZC H111 1H11 H 0 0 N N N 23.591 9.759  60.678 23.590 9.759  60.678 H111 LZC 39 
LZC H112 2H11 H 0 0 N N N 24.099 11.406 60.181 24.099 11.406 60.181 H112 LZC 40 
LZC H12  H12  H 0 1 N N N 26.046 10.431 58.999 26.046 10.431 58.999 H12  LZC 41 
LZC H131 1H13 H 0 0 N N N 23.300 9.820  58.337 23.300 9.820  58.337 H131 LZC 42 
LZC H132 2H13 H 0 0 N N N 24.425 10.637 57.481 24.425 10.637 57.480 H132 LZC 43 
LZC H141 1H14 H 0 0 N N N 24.791 7.738  59.680 24.791 7.738  59.680 H141 LZC 44 
LZC H142 2H14 H 0 0 N N N 26.254 8.047  58.650 26.254 8.047  58.650 H142 LZC 45 
LZC H21  H21  H 0 1 N N N 27.504 2.806  65.241 27.504 2.806  65.241 H21  LZC 46 
# 
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 
LZC C1  C2   SING N N 1  
LZC C2  C3   SING N N 2  
LZC C2  N4   SING N N 3  
LZC N4  C5   SING N N 4  
LZC C5  C6   DOUB N N 5  
LZC C5  N23  SING N N 6  
LZC C6  C7   SING N N 7  
LZC C7  N8   SING N N 8  
LZC C7  N16  DOUB N N 9  
LZC N8  C9   SING N N 10 
LZC C9  C10  SING N N 11 
LZC C9  C15  SING N N 12 
LZC C10 C11  SING Y N 13 
LZC C11 C12  SING Y N 14 
LZC C12 N13  SING Y N 15 
LZC C12 C14  SING N N 16 
LZC C14 C15  SING N N 17 
LZC N16 C17  SING Y N 18 
LZC C17 C18  DOUB N N 19 
LZC C17 N23  SING N N 20 
LZC C18 C19  SING N N 21 
LZC C18 C21  SING N N 22 
LZC C19 N20  TRIP N N 23 
LZC C21 N22  DOUB N N 24 
LZC N22 N23  SING N N 25 
LZC C1  H1C1 SING N N 26 
LZC C1  H1C2 SING N N 27 
LZC C1  H1C3 SING N N 28 
LZC C2  H2   SING N N 29 
LZC C3  H3C1 SING N N 30 
LZC C3  H3C2 SING N N 31 
LZC C3  H3C3 SING N N 32 
LZC N4  H4   SING N N 33 
LZC C6  H6   SING N N 34 
LZC N8  H8   SING N N 35 
LZC C9  H9   SING N N 36 
LZC C10 H101 SING N N 37 
LZC C10 H102 SING N N 38 
LZC C15 H151 SING N N 39 
LZC C15 H152 SING Y N 40 
LZC C11 H111 SING Y N 41 
LZC C11 H112 SING Y N 42 
LZC C12 H12  SING N N 43 
LZC N13 H131 SING Y N 44 
LZC N13 H132 SING N N 45 
LZC C14 H141 SING Y N 46 
LZC C14 H142 SING N N 47 
LZC C21 H21  SING Y N 48 
# 
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 
LZC SMILES           ACDLabs              10.04 N#Cc1cnn2c(cc(nc12)NC3CCC(N)CC3)NC(C)C                                                                                                            
LZC InChI            InChI                1.02b InChI=1/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-/f/h21H 
LZC InChIKey         InChI                1.02b FOESVLPZMGVWBM-KJIMNNPJDS                                                                                                                         
LZC SMILES_CANONICAL CACTVS               3.341 CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc3n1ncc3C#N                                                                                                      
LZC SMILES           CACTVS               3.341 CC(C)Nc1cc(N[CH]2CC[CH](N)CC2)nc3n1ncc3C#N                                                                                                        
LZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N                                                                                                              
LZC SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N                                                                                                              
# 
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 
LZC "SYSTEMATIC NAME" ACDLabs              10.04 5-[(trans-4-aminocyclohexyl)amino]-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile 
LZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile           
# 
