Chemical Components in the PDB

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WWS : Summary

Code

WWS

One-letter code

X

Molecule name

3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
OpenEye OEToolkits 2.0.7 3-[(5-chloranylpyridin-2-yl)methyl]purin-6-amine

Formula

C11 H9 Cl N6

Formal charge

0

Molecular weight

260.682 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncc(cc1)Cl)CN3C=NC(=C2N=CN=C23)N
SMILES CACTVS 3.385 Nc1ncn(Cc2ccc(Cl)cn2)c3ncnc13
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N
Canonical SMILES CACTVS 3.385 Nc1ncn(Cc2ccc(Cl)cn2)c3ncnc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N

IUPAC InChI

InChI=1S/C11H9ClN6/c12-7-1-2-8(14-3-7)4-18-6-17-10(13)9-11(18)16-5-15-9/h1-3,5-6H,4,13H2

IUPAC InChI key

RILIKBFMMNNYNO-UHFFFAOYSA-N
WWS

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned