Chemical Components in the PDB

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V6Y : Summary

Code

V6Y

One-letter code

X

Molecule name

3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-[3-[[3-(4-carboxyphenoxy)phenyl]methoxy]phenyl]-1~{H}-indole-2-carboxylic acid

Formula

C29 H21 N O6

Formal charge

0

Molecular weight

479.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc1nc(C(=O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc(cc5)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OCc4cccc(c4)Oc5ccc(cc5)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OCc4cccc(c4)Oc5ccc(cc5)C(=O)O

IUPAC InChI

InChI=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)

IUPAC InChI key

PSBGQCWQSZIAEZ-UHFFFAOYSA-N
V6Y

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-09

Last modified at

2021-07-09

Status

Released

Obsoleted

Not Assigned