Chemical Components in the PDB

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9KL : Summary

Code

9KL

One-letter code

X

Molecule name

(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid

Systematic names

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

Formula

C16 H14 O3

Formal charge

0

Molecular weight

254.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
SMILES CACTVS 3.385 C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

IUPAC InChI key

DKYWVDODHFEZIM-NSHDSACASA-N
9KL

wwPDB Information

Atom count

33 (19 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