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

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Basic information

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

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Chemical information

Composition
Formula: C25H27N3O6S / Number of atoms: 62 / Formula weight: 497.563 / Formal charge: 0
Others

4ajo

0SN

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJO / Replaces: 0SN
History
Create componentFeb 16, 2012
Modify descriptorSep 5, 2014
Other modificationSep 12, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)

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InChIKey

InChI 1.03SGFJAJFBGVAOFW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

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

PDB-4ajp:
Human LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol- 6yl)amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid

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