Chemical Components in the PDB

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VRD : Summary

Code

VRD

One-letter code

X

Molecule name

({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid

Synonyms

Varespladib

Systematic names

ProgramVersionName
ACDLabs 12.01 ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
OpenEye OEToolkits 2.0.7 2-[2-ethyl-3-oxamoyl-1-(phenylmethyl)indol-4-yl]oxyethanoic acid

Formula

C21 H20 N2 O5

Formal charge

0

Molecular weight

380.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O
SMILES CACTVS 3.385 CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N
Canonical SMILES CACTVS 3.385 CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N

IUPAC InChI

InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)

IUPAC InChI key

BHLXTPHDSZUFHR-UHFFFAOYSA-N
VRD

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-25

Last modified at

2021-03-08

Status

Released

Obsoleted

Not Assigned