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 2011-06-04 _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 Y N 5 LZC C5 N23 SING Y N 6 LZC C6 C7 SING Y N 7 LZC C7 N8 SING N N 8 LZC C7 N16 DOUB Y 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 N N 13 LZC C11 C12 SING N N 14 LZC C12 N13 SING N 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 Y N 19 LZC C17 N23 SING Y N 20 LZC C18 C19 SING N N 21 LZC C18 C21 SING Y N 22 LZC C19 N20 TRIP N N 23 LZC C21 N22 DOUB Y N 24 LZC N22 N23 SING Y 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 N N 40 LZC C11 H111 SING N N 41 LZC C11 H112 SING N N 42 LZC C12 H12 SING N N 43 LZC N13 H131 SING N N 44 LZC N13 H132 SING N N 45 LZC C14 H141 SING N N 46 LZC C14 H142 SING N N 47 LZC C21 H21 SING N 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 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" LZC InChI InChI 1.03 "InChI=1S/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-" LZC InChIKey InChI 1.03 FOESVLPZMGVWBM-JOCQHMNTSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LZC "Create component" 2008-05-15 EBI LZC "Modify aromatic_flag" 2011-06-04 RCSB LZC "Modify descriptor" 2011-06-04 RCSB #