Chemical Components in the PDB

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1KX : Summary

Code

1KX

One-letter code

X

Molecule name

{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol

Synonyms

Abacavir

Systematic names

ProgramVersionName
ACDLabs 12.01 {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
OpenEye OEToolkits 1.7.6 [(1S,4R)-4-[2-azanyl-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol

Formula

C14 H18 N6 O

Formal charge

0

Molecular weight

286.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
SMILES CACTVS 3.370 Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4
Canonical SMILES CACTVS 3.370 Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4

IUPAC InChI

InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1

IUPAC InChI key

MCGSCOLBFJQGHM-SCZZXKLOSA-N
1KX

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-06

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned