Chemical Components in the PDB

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3D1 : Summary

Code

3D1

One-letter code

X

Molecule name

(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol

Synonyms

2'-DEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxyadenosine
OpenEye OEToolkits 1.5.0 (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

Formula

C10 H13 N5 O3

Formal charge

0

Molecular weight

251.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N

IUPAC InChI

InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

IUPAC InChI key

OLXZPDWKRNYJJZ-RRKCRQDMSA-N
3D1

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned