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- ChemComp-40K: [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 40K
NameName: [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

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Chemical information

Composition
Formula: C16H11ClN4O2S2 / Number of atoms: 36 / Formula weight: 390.867 / Formal charge: 0
Others

4xgk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 40K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XGK
History
Create componentJan 5, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
CACTVS 3.385OC(=O)C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O)O)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C([C@@H](S3)CC(=O)O)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1

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InChIKey

InChI 1.03PIDZXRXAOSMZRQ-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
OpenEye OEToolkits 1.9.22-[(7S)-6-(4-chlorophenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4xgk:
Crystal structure of UDP-galactopyranose mutase from Corynebacterium diphtheriae in complex with 2-[4-(4-chlorophenyl)-7-(2-thienyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-3-yl]acetic

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