Chemical Components in the PDB

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WW4 : Summary

Code

WW4

One-letter code

X

Molecule name

4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 2-[[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole

Formula

C14 H15 N5 S

Formal charge

0

Molecular weight

285.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4
SMILES CACTVS 3.385 C1CN(C[CH]1Cc2sccn2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4
Canonical SMILES CACTVS 3.385 C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4

IUPAC InChI

InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1

IUPAC InChI key

XUBYDFCDYPJZTA-SNVBAGLBSA-N
WW4

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned