Chemical Components in the PDB

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ACS : Summary

Code

ACS

One-letter code

X

Molecule name

1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(3R,4R)-1-{(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl}-2-oxo-4-sulfanylazetidin-3-yl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(3R,4R)-1-[(2S)-1-hydroxy-3-[(S)-methylsulfinyl]-1-oxo-propan-2-yl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid

Formula

C13 H21 N3 O7 S2

Formal charge

0

Molecular weight

395.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C
SMILES CACTVS 3.385 C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.5 CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S
Canonical SMILES CACTVS 3.385 C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S

IUPAC InChI

InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1

IUPAC InChI key

UFLVUEXXBDLOEJ-QUNHDKFLSA-N
ACS

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned