Chemical Components in the PDB

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7W0 : Summary

Code

7W0

One-letter code

X

Molecule name

2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid

Formula

C26 H22 N2 O5

Formal charge

0

Molecular weight

442.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O)O)C(=O)C(=O)N
Canonical SMILES CACTVS 3.385 Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O)O)C(=O)C(=O)N

IUPAC InChI

InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)

IUPAC InChI key

KFJOAXDOAYZVOY-UHFFFAOYSA-N
7W0

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-31

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned