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VY8 : Summary

Code

VY8

One-letter code

X

Molecule name

1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea

Formula

C12 H19 N3 O S

Formal charge

0

Molecular weight

253.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1NC(=S)NCCN(C)C
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNC(=S)Nc1ccccc1OC
Canonical SMILES CACTVS 3.385 COc1ccccc1NC(=S)NCCN(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNC(=S)Nc1ccccc1OC

IUPAC InChI

InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)

IUPAC InChI key

WGGARZSAXKSVFS-UHFFFAOYSA-N
VY8

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-13

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned