Chemical Components in the PDB

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SRK : Summary

Code

SRK

One-letter code

X

Molecule name

4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid

Formula

C12 H13 N O3

Formal charge

0

Molecular weight

219.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCC(=O)N1CCc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCC(=O)N1CCc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)

IUPAC InChI key

SWNRXQYQTQVWKA-UHFFFAOYSA-N
SRK

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-30

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned