Chemical Components in the PDB

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05Q : Summary

Code

05Q

One-letter code

X

Molecule name

6-benzyloxo-2-chloropurine

Synonyms

2-chloranyl-6-phenylmethoxy-7H-purine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-6-phenylmethoxy-7~{H}-purine

Formula

C12 H9 Cl N4 O

Formal charge

0

Molecular weight

260.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1nc(OCc2ccccc2)c3[nH]cnc3n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2c3c(nc[nH]3)nc(n2)Cl
Canonical SMILES CACTVS 3.385 Clc1nc(OCc2ccccc2)c3[nH]cnc3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2c3c(nc[nH]3)nc(n2)Cl

IUPAC InChI

InChI=1S/C12H9ClN4O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)

IUPAC InChI key

XKVATRYEPITAPH-UHFFFAOYSA-N
05Q

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

2021-05-28

Last modified at

2022-04-29

Status

Released

Obsoleted

Not Assigned