Chemical Components in the PDB

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LNJ : Summary

Code

LNJ

One-letter code

X

Molecule name

4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine
OpenEye OEToolkits 2.0.7 4-[4-[(4-methoxyphenyl)methyl]phenyl]-1,3-thiazol-2-amine

Formula

C17 H16 N2 O S

Formal charge

0

Molecular weight

296.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(c1nc(sc1)N)ccc2Cc3ccc(cc3)OC
SMILES CACTVS 3.385 COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N
Canonical SMILES CACTVS 3.385 COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N

IUPAC InChI

InChI=1S/C17H16N2OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)16-11-21-17(18)19-16/h2-9,11H,10H2,1H3,(H2,18,19)

IUPAC InChI key

GGCCOFFVKJCRKJ-UHFFFAOYSA-N
LNJ

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-06

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned