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- ChemComp-PKP: 4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKP
NameName: 4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one

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Chemical information

Composition
Formula: C21H18ClNO3S / Number of atoms: 45 / Formula weight: 399.891 / Formal charge: 0
Others

6tzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PKP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TZV
History
Create componentAug 14, 2019
Initial releaseAug 19, 2020
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 12.01C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O
CACTVS 3.385CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
OpenEye OEToolkits 2.0.7CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
OpenEye OEToolkits 2.0.7CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C

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InChI

InChI 1.03InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3

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InChIKey

InChI 1.03POUJNUFBEAPAJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
OpenEye OEToolkits 2.0.72-[4-[(6-chloranyl-1,3-benzothiazol-2-yl)oxy]phenyl]-5,5-dimethyl-3-oxidanyl-cyclohex-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6tzv:
Crystal Structure of the carboxyltransferase subunit of ACC (AccD6) in complex with inhibitor Phenyl-Cyclodiaone from Mycobacterium tuberculosis

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