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- ChemComp-88S: N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 88S
NameName: N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide

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Chemical information

Composition
Formula: C12H14N4O2S / Number of atoms: 33 / Formula weight: 278.33 / Formal charge: 0
Others

4ajj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJJ
History
Create componentFeb 16, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(N)NCCC(=O)Nc1ccc2nc(sc2c1)C
CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N

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InChI

InChI 1.03InChI=1S/C12H14N4O2S/c1-7-15-9-3-2-8(6-10(9)19-7)16-11(17)4-5-14-12(13)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H3,13,14,18)

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InChIKey

InChI 1.03OVXHZNUBLPBIEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-4ajh:
rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid

PDB-4ajj:
rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide

PDB-4ajk:
rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide

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