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- ChemComp-6Y7: 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Y7
NameName: 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid

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Chemical information

Composition
Formula: C23H18ClF2N3O2S / Number of atoms: 50 / Formula weight: 473.923 / Formal charge: 0
Others

5kxa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Y7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KXA
History
Create componentJul 22, 2016
Initial releaseNov 9, 2016
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

CACTVS 3.385CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
OpenEye OEToolkits 2.0.5CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
OpenEye OEToolkits 2.0.5CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)

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InChIKey

InChI 1.03BQMMCRXYIIKAOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.53-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid

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PDB entries

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PDB-5kxa:
Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis

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