Chemical Components in the PDB

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PU1 : Summary

Code

PU1

One-letter code

X

Molecule name

8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 8-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

Formula

C20 H21 Cl F N5 O3

Formal charge

0

Molecular weight

433.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N
SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N
Canonical SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N

IUPAC InChI

InChI=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)

IUPAC InChI key

KCIOVTSUEXGUFJ-UHFFFAOYSA-N
PU1

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned