Chemical Components in the PDB

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K7Z : Summary

Code

K7Z

One-letter code

X

Molecule name

(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid

Formula

C14 H18 Cl N O3 S

Formal charge

0

Molecular weight

315.816 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1

IUPAC InChI key

ZRYCUODJUIAJCI-ZDUSSCGKSA-N
K7Z

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-02

Last modified at

2021-01-29

Status

Released

Obsoleted

Not Assigned