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- ChemComp-88V: (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88V
NameName: (4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid

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Chemical information

Composition
Formula: C24H26N4O6S / Number of atoms: 61 / Formula weight: 498.551 / Formal charge: 0
Others

4ajn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJN
History
Create componentFeb 16, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H26N4O6S/c1-14-27-19-7-6-17(13-20(19)35-14)28-21(29)9-11-26-24(34)25-10-8-15-2-4-16(5-3-15)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)

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InChIKey

InChI 1.03GADNEHRFYQNKCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid
OpenEye OEToolkits 1.9.22-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethyl]phenyl]methyl]propanedioic acid

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PDB entries

Showing all 1 items

PDB-4ajn:
rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid

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