Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

9GA

Summary
Name:N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C22 H22 F3 N7 O3
Formal charge:0
Formula weight:489.45 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits2.0.66-methyl-~{N}-[(1~{S})-2-methyl-2-oxidanyl-1-[4-(trifluoromethyloxy)phenyl]propyl]-5-(3-methyl-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n4cn(c1c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(O)(C)C)nc4C
InChIInChI1.03InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1
InChIKeyInChI1.03HXMZXPQNCNEBPD-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
SMILESCACTVS3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[CH](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cn2c(c(cn2)C(=O)N[C@@H](c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C
SMILESOpenEye OEToolkits2.0.6Cc1cn2c(c(cn2)C(=O)NC(c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon