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- ChemComp-V74: 3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: V74
NameName: 3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C30H23NO6 / Number of atoms: 60 / Formula weight: 493.507 / Formal charge: 0
Others

6xq1

Type: non-polymer / PDB classification: HETAIN / Three letter code: V74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XQ1
History
Create componentJul 9, 2020
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cc(cc(c1)Oc2ccc(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)=O)ccc5
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H23NO6/c32-29(33)21-11-13-23(14-12-21)37-24-8-4-6-20(16-24)18-36-17-19-5-3-7-22(15-19)27-25-9-1-2-10-26(25)31-28(27)30(34)35/h1-16,31H,17-18H2,(H,32,33)(H,34,35)

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InChIKey

InChI 1.03LURNKRQADJFMRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6xq1:
Receptor for Advanced Glycation End Products VC1 domain in complex with 3-(3-((4-(4-carboxyphenoxy)benzyl)oxy)phenyl)-1H-indole-2-carboxylic acid

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