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

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Basic information

EntryDatabase: PDB chemical components / ID: VRD
NameName: ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
Synonyms: Varespladib

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Chemical information

Composition
Formula: C21H20N2O5 / Number of atoms: 48 / Formula weight: 380.394 / Formal charge: 0
Others

6pwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PWH
History
Create componentJul 25, 2019
Initial releaseDec 4, 2019
Modify synonymsMar 8, 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 12.01CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O
CACTVS 3.385CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03BHLXTPHDSZUFHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
OpenEye OEToolkits 2.0.72-[2-ethyl-3-oxamoyl-1-(phenylmethyl)indol-4-yl]oxyethanoic acid

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PDB entries

Showing all 3 items

PDB-6pwh:
Cystal structure of Myotoxin II from Bothrops moojeni co-crystallized with Varespladib (LY315920)

PDB-7lye:
Myotoxin I from Bothrops moojeni co-crystallized with synthetic inhibitor Varespladib (LY315920)

PDB-8dnd:
Crystal structure of Bothrops pirajai Piratoxin-I (PrTX-I) and synthetic inhibitor Varespladib (LY315920)

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