Chemical Components in the PDB

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K2U : Summary

Code

K2U

One-letter code

X

Molecule name

(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

Formula

C18 H20 O3 S

Formal charge

0

Molecular weight

316.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2
Canonical SMILES CACTVS 3.385 O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2

IUPAC InChI

InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1

IUPAC InChI key

OBXQOECJZPGJTO-SJLPKXTDSA-N
K2U

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-04

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned