Chemical Components in the PDB

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ADE : Summary

Code

ADE

One-letter code

X

Molecule name

ADENINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9H-purin-6-amine
OpenEye OEToolkits 1.5.0 9H-purin-6-amine

Formula

C5 H5 N5

Formal charge

0

Molecular weight

135.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2ncnc2nc1)N
SMILES CACTVS 3.341 Nc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)c(ncn2)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)c(ncn2)N

IUPAC InChI

InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

IUPAC InChI key

GFFGJBXGBJISGV-UHFFFAOYSA-N
ADE

wwPDB Information

Atom count

15 (10 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