Chemical Components in the PDB

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X35 : Summary

Code

X35

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
OpenEye OEToolkits 1.7.0 [4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-pyridin-3-yl-methanone

Formula

C12 H12 N4 O S

Formal charge

0

Molecular weight

260.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1sc(nc1N)NC\C=C)c2cccnc2
SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccnc2
SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccnc2)N
Canonical SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccnc2)N

IUPAC InChI

InChI=1S/C12H12N4OS/c1-2-5-15-12-16-11(13)10(18-12)9(17)8-4-3-6-14-7-8/h2-4,6-7H,1,5,13H2,(H,15,16)

IUPAC InChI key

QNNXJIYSLIKTDV-UHFFFAOYSA-N
X35

wwPDB Information

Atom count

30 (18 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