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- ChemComp-88W: N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-ala... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88W
NameName: N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
Synonyms: 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-

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Chemical information

Composition
Formula: C14H18N4O2S / Number of atoms: 39 / Formula weight: 306.383 / Formal charge: 0
Others

4ajl

Type: non-polymer / Three letter code: 88W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJL
History
Create componentFeb 16, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NCC)NCCC(=O)Nc1ccc2nc(sc2c1)C
CACTVS 3.385CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
OpenEye OEToolkits 1.9.2CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
OpenEye OEToolkits 1.9.2CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C

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InChI

InChI 1.03InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)

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InChIKey

InChI 1.03FBTWWPKAGBUCIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
OpenEye OEToolkits 1.9.23-(ethylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

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PDB entries

Showing all 1 items

PDB-4ajl:
rat LDHA in complex with 3-(ethylcarbamoylamino)-N-(2-methyl-1,3- benzothiazol-6-yl)propanamide

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