Chemical Components in the PDB

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DUK : Summary

Code

DUK

One-letter code

X

Molecule name

(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
OpenEye OEToolkits 2.0.6 (2~{R})-2-[[1-(3-chlorophenyl)-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide

Formula

C14 H12 Cl N5 O2 S

Formal charge

0

Molecular weight

349.795 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
SMILES CACTVS 3.385 C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
Canonical SMILES CACTVS 3.385 C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1

IUPAC InChI

InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1

IUPAC InChI key

NASYEGAVCTZSDO-SSDOTTSWSA-N
DUK

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-24

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned