Chemical Components in the PDB

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KZ1 : Summary

Code

KZ1

One-letter code

CYG

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-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]-5-oxidanylidene-4-[[2,3,5-tris(fluoranyl)-4-oxidanyl-phenyl]methylidene]imidazol-1-yl]ethanoic acid

Formula

C14 H12 F3 N3 O4 S

Formal charge

0

Molecular weight

375.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2c(c(c(c(c2)F)O)F)F
SMILES CACTVS 3.385 N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c(c(c(c(c1F)O)F)F)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CS)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(c(c(c1F)O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O

IUPAC InChI

InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1

IUPAC InChI key

VDIXBRGMPGKZJS-CRCMBFRGSA-N
KZ1

wwPDB Information

Atom count

37 (25 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