Chemical Components in the PDB

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57Q : Summary

Code

57Q

One-letter code

X

Molecule name

3-(2-phenyl-1H-indol-1-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-phenyl-1H-indol-1-yl)propanoic acid
OpenEye OEToolkits 1.9.2 3-(2-phenylindol-1-yl)propanoic acid

Formula

C17 H15 N O2

Formal charge

0

Molecular weight

265.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCn1c(cc2c1cccc2)c3ccccc3)O
SMILES CACTVS 3.385 OC(=O)CCn1c2ccccc2cc1c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cc3ccccc3n2CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCn1c2ccccc2cc1c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cc3ccccc3n2CCC(=O)O

IUPAC InChI

InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)

IUPAC InChI key

CPWLVJORIJEUHI-UHFFFAOYSA-N
57Q

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-12

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned