Chemical Components in the PDB

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X3A : Summary

Code

X3A

One-letter code

X

Molecule name

[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
OpenEye OEToolkits 1.7.0 (4-azanyl-2-phenylazanyl-1,3-thiazol-5-yl)-pyridin-3-yl-methanone

Formula

C15 H12 N4 O S

Formal charge

0

Molecular weight

296.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1sc(nc1N)Nc2ccccc2)c3cccnc3
SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N

IUPAC InChI

InChI=1S/C15H12N4OS/c16-14-13(12(20)10-5-4-8-17-9-10)21-15(19-14)18-11-6-2-1-3-7-11/h1-9H,16H2,(H,18,19)

IUPAC InChI key

LERGLIZTDGVNRO-UHFFFAOYSA-N
X3A

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned