Chemical Components in the PDB

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3X9 : Summary

Code

3X9

One-letter code

C

Molecule name

3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine

Synonyms

CYS with MTSL

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyldisulfanyl]propanoic acid

Formula

C12 H22 N2 O3 S2

Formal charge

0

Molecular weight

306.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
SMILES CACTVS 3.385 CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O
SMILES OpenEye OEToolkits 1.7.6 CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C
Canonical SMILES CACTVS 3.385 CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C

IUPAC InChI

InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1

IUPAC InChI key

YOCSTFQBYVJGAS-VIFPVBQESA-N
3X9

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2014-12-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned