Chemical Components in the PDB

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9DA : Summary

Code

9DA

One-letter code

X

Molecule name

9-DEAZAADENINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5H-pyrrolo[3,2-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0 5H-pyrrolo[2,3-e]pyrimidin-4-amine

Formula

C6 H6 N4

Formal charge

0

Molecular weight

134.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2c(nc1)ccn2)N
SMILES CACTVS 3.341 Nc1ncnc2cc[nH]c12
SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1ncnc2N
Canonical SMILES CACTVS 3.341 Nc1ncnc2cc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1ncnc2N

IUPAC InChI

InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)

IUPAC InChI key

YRVFQPBPZCRUDX-UHFFFAOYSA-N
9DA

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned