Chemical Components in the PDB

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9KF : Summary

Code

9KF

One-letter code

X

Molecule name

ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
OpenEye OEToolkits 2.0.6 ethyl (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanoate

Formula

C18 H18 O3

Formal charge

0

Molecular weight

282.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
SMILES CACTVS 3.385 CCOC(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2

IUPAC InChI

InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1

IUPAC InChI key

CQSMNXCTDMLMLM-ZDUSSCGKSA-N
9KF

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-21

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned