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- ChemComp-HTV: 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: HTV
NameName: 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid

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Chemical information

Composition
Formula: C25H24ClNO9 / Number of atoms: 60 / Formula weight: 517.912 / Formal charge: 0
Others

6e4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E4T
History
Create componentJul 19, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5(CCC5)O

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InChI

InChI 1.03InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1

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InChIKey

InChI 1.03LTLTUJCGZGVBTO-DCIKREJASA-N

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SYSTEMATIC NAME

ACDLabs 12.011-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
OpenEye OEToolkits 2.0.6(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indol-3-yl]carbonyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6e4t:
Structure of AMPK bound to activator

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