Chemical Components in the PDB

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KZ4 : Summary

Code

KZ4

One-letter code

CYG

Molecule name

{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-bromanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C14 H14 Br N3 O4 S

Formal charge

0

Molecular weight

400.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(cc2)O)Br)CC(=O)O
SMILES CACTVS 3.385 N[CH](CS)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Br)O
Canonical SMILES CACTVS 3.385 N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)Br)O

IUPAC InChI

InChI=1S/C14H14BrN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/b10-4-/t9-/m0/s1

IUPAC InChI key

TUXBTSGJXNQHMJ-SGRPLGENSA-N
KZ4

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS TYR GLY

Defined at

2019-01-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned