Chemical Components in the PDB

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01S : Summary

Code

01S

One-letter code

X

Molecule name

N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
OpenEye OEToolkits 1.6.1 (2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

Formula

C12 H22 N4 O5

Formal charge

0

Molecular weight

302.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
SMILES CACTVS 3.352 CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O
Canonical SMILES CACTVS 3.352 CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O

IUPAC InChI

InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1

IUPAC InChI key

FGSNBBSHVNLDMX-YUMQZZPRSA-N
01S

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned