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65H : Summary

Code

65H

One-letter code

X

Molecule name

6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.4 6-(4-methoxyphenyl)sulfanyl-5,7-dimethyl-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Formula

C15 H17 N5 O S

Formal charge

0

Molecular weight

315.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12nc(nc(c1c(C)c(n2C)Sc3ccc(OC)cc3)N)N
SMILES CACTVS 3.385 COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1
SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N
Canonical SMILES CACTVS 3.385 COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N

IUPAC InChI

InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-9(21-3)5-7-10/h4-7H,1-3H3,(H4,16,17,18,19)

IUPAC InChI key

OKWZEJPRXOZLRD-UHFFFAOYSA-N
65H

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-27

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned