Chemical Components in the PDB

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94M : Summary

Code

94M

One-letter code

X

Molecule name

6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine

Synonyms

BIIB021

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
OpenEye OEToolkits 1.7.0 6-chloro-9-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]purin-2-amine

Formula

C14 H15 Cl N6 O

Formal charge

0

Molecular weight

318.762 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
SMILES CACTVS 3.370 COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
SMILES OpenEye OEToolkits 1.7.0 Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
Canonical SMILES CACTVS 3.370 COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N

IUPAC InChI

InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

IUPAC InChI key

QULDDKSCVCJTPV-UHFFFAOYSA-N
94M

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-30

Last modified at

2022-09-28

Status

Released

Obsoleted

Not Assigned