Chemical Components in the PDB

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5XQ : Summary

Code

5XQ

One-letter code

X

Molecule name

~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C16 H16 N4 O2 S2

Formal charge

0

Molecular weight

360.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC
Canonical SMILES CACTVS 3.385 COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC

IUPAC InChI

InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)

IUPAC InChI key

ZADCDCMLLGDCRM-UHFFFAOYSA-N
5XQ

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-22

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned