Chemical Components in the PDB

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ADC : Summary

Code

ADC

One-letter code

X

Molecule name

(1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE

Systematic names

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

Formula

C10 H11 N5 O2

Formal charge

0

Molecular weight

233.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2ncn(c2nc1)C3C=CC(O)C3O)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C=C[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C=CC(C3O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)O)N

IUPAC InChI

InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1

IUPAC InChI key

RQPALADHFYHEHK-CHKWXVPMSA-N
ADC

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned