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WDG : Summary

Code

WDG

One-letter code

X

Molecule name

1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7~{H}-purin-8-yl]sulfanyl]ethyl]piperidine-4-carboxylic acid

Formula

C15 H21 N5 O4 S

Formal charge

0

Molecular weight

367.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
SMILES CACTVS 3.385 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)

IUPAC InChI key

SRBZGKUKUDZIDS-UHFFFAOYSA-N
WDG

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-16

Last modified at

2021-03-05

Status

Released

Obsoleted

Not Assigned