Chemical Components in the PDB

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LAS : Summary

Code

LAS

One-letter code

X

Molecule name

N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine
OpenEye OEToolkits 1.5.0 2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid

Formula

C15 H24 N2 O7 S

Formal charge

0

Molecular weight

376.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(C(=O)SCC(C(=O)O)NC(=O)C)(C(O)C1C)C(O)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH]1O)C(=O)SCC(NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
Canonical SMILES CACTVS 3.341 CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SCC(NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O

IUPAC InChI

InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9?,10+,11+,15-/m1/s1

IUPAC InChI key

DAQAKHDKYAWHCG-MJZHQVMOSA-N
LAS

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned