Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W4Y : Summary

Code

W4Y

One-letter code

X

Molecule name

1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.7 1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

Formula

C11 H15 N3 O2 S

Formal charge

0

Molecular weight

253.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S
SMILES CACTVS 3.385 CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.7 CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S
Canonical SMILES CACTVS 3.385 CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S

IUPAC InChI

InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)

IUPAC InChI key

FVJCUZCRPIMVLB-UHFFFAOYSA-N
W4Y

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned