Chemical Components in the PDB

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HKS : Summary

Code

HKS

One-letter code

X

Molecule name

3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-[3-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-4,5-bis(oxidanyl)phenyl]propanoic acid

Formula

C12 H16 N2 O6 S

Formal charge

0

Molecular weight

316.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O
SMILES CACTVS 3.385 N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1

IUPAC InChI key

SXISMOAILJWTID-NKWVEPMBSA-N
HKS

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-10

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned