Chemical Components in the PDB

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WFI : Summary

Code

WFI

One-letter code

X

Molecule name

1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine
OpenEye OEToolkits 2.0.7 (4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanamine

Formula

C10 H11 N3 S

Formal charge

0

Molecular weight

205.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1sc(nc1C)c1ccncc1
SMILES CACTVS 3.385 Cc1nc(sc1CN)c2ccncc2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)c2ccncc2)CN
Canonical SMILES CACTVS 3.385 Cc1nc(sc1CN)c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)c2ccncc2)CN

IUPAC InChI

InChI=1S/C10H11N3S/c1-7-9(6-11)14-10(13-7)8-2-4-12-5-3-8/h2-5H,6,11H2,1H3

IUPAC InChI key

HSWRYUZXDMQDGC-UHFFFAOYSA-N
WFI

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-06

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned