Chemical Components in the PDB

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WMM : Summary

Code

WMM

One-letter code

X

Molecule name

N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
OpenEye OEToolkits 1.7.6 N-phenyl-4-(4H-1,2,4-triazol-3-ylsulfanylmethyl)-1,3-thiazol-2-amine

Formula

C12 H11 N5 S2

Formal charge

0

Molecular weight

289.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(csc1Nc2ccccc2)CSc3nncn3
SMILES CACTVS 3.370 C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3
Canonical SMILES CACTVS 3.370 C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3

IUPAC InChI

InChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)

IUPAC InChI key

WLZCMHNSPJKOQN-UHFFFAOYSA-N
WMM

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned