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

PU1

Summary
Name:8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
Formula:C20 H21 Cl F N5 O3
Formal charge:0
Formula weight:433.864 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.048-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits1.5.08-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N
SMILES_CANONICALCACTVS3.341COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
SMILESCACTVS3.341COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N
SMILESOpenEye OEToolkits1.5.0COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N
InChIInChI1.03InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
InChIKeyInChI1.03KCIOVTSUEXGUFJ-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon