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- ChemComp-V6Y: 3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: V6Y
NameName: 3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C29H21NO6 / Number of atoms: 57 / Formula weight: 479.48 / Formal charge: 0
Others

6xq3

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XQ3
History
Create componentJul 9, 2020
Initial releaseJul 14, 2021
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 12.01c2cc1nc(C(=O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc(cc5)C(O)=O
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OCc4cccc(c4)Oc5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OCc4cccc(c4)Oc5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H21NO6/c31-28(32)19-11-13-21(14-12-19)36-23-8-3-5-18(15-23)17-35-22-7-4-6-20(16-22)26-24-9-1-2-10-25(24)30-27(26)29(33)34/h1-16,30H,17H2,(H,31,32)(H,33,34)

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InChIKey

InChI 1.03PSBGQCWQSZIAEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.73-[3-[[3-(4-carboxyphenoxy)phenyl]methoxy]phenyl]-1~{H}-indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6xq3:
Receptor for Advanced Glycation End Products VC1 domain in complex with 3-(3-(((3-(4-Carboxyphenoxy)benzyl)oxy)methyl)phenyl)-1H-indole-2-carboxylic acid

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