Chemical Components in the PDB

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2HV : Summary

Code

2HV

One-letter code

X

Molecule name

2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.6 2-acetamido-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide

Formula

C17 H20 N4 O2 S

Formal charge

0

Molecular weight

344.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3nc(C(=O)Nc2ccccc2N1CCCCC1)cs3)C
SMILES CACTVS 3.385 CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3
Canonical SMILES CACTVS 3.385 CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3

IUPAC InChI

InChI=1S/C17H20N4O2S/c1-12(22)18-17-20-14(11-24-17)16(23)19-13-7-3-4-8-15(13)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,23)(H,18,20,22)

IUPAC InChI key

XPDNPGNUQDMFOW-UHFFFAOYSA-N
2HV

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-23

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned