Chemical Components in the PDB

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NOC : Summary

Code

NOC

One-letter code

X

Molecule name

3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2-DIOL

Synonyms

NEPLANOCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3R,5S)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
OpenEye OEToolkits 1.5.0 (1S,2S,3R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

Formula

C11 H15 N5 O3

Formal charge

0

Molecular weight

265.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2ncn(c2nc1)C3CC(CO)C(O)C3O)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CO)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](CO)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@@H]3CC([C@@H]([C@H]3O)O)CO)N

IUPAC InChI

InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8-,9-/m0/s1

IUPAC InChI key

UGRNVLGKAGREKS-FAYXRDSDSA-N
NOC

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned