Chemical Components in the PDB

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60F : Summary

Code

60F

One-letter code

C

Molecule name

(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid

Formula

C12 H13 N O4 S

Formal charge

0

Molecular weight

267.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1C=CC(=O)SCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.385 N[C@@H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1/C=C/C(=O)SC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1

IUPAC InChI key

RIXZOZKLGOTDHO-YVGDHZEHSA-N
60F

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2016-01-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned