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- ChemComp-AYZ: 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYZ
NameName: 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

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Chemical information

Composition
Formula: C19H15F3N2O4 / Number of atoms: 43 / Formula weight: 392.329 / Formal charge: 0
Others

5owc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OWC
History
Create componentAug 31, 2017
Initial releaseAug 1, 2018
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 3.385NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)

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InChIKey

InChI 1.03YOCROJNDVYFOIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5owc:
Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors

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