Chemical Components in the PDB

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IST : Summary

Code

IST

One-letter code

X

Molecule name

ISOSTATINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,4R,5S)-4-amino-3-hydroxy-5-methylheptanoic acid
OpenEye OEToolkits 1.5.0 (3S,4R,5S)-4-amino-3-hydroxy-5-methyl-heptanoic acid

Formula

C8 H17 N O3

Formal charge

0

Molecular weight

175.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)C(N)C(CC)C
SMILES CACTVS 3.341 CC[CH](C)[CH](N)[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(CC(=O)O)O)N
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@@H](N)[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@H]([C@H](CC(=O)O)O)N

IUPAC InChI

InChI=1S/C8H17NO3/c1-3-5(2)8(9)6(10)4-7(11)12/h5-6,8,10H,3-4,9H2,1-2H3,(H,11,12)/t5-,6-,8?/m0/s1

IUPAC InChI key

NUOADXFOULDPJQ-AJFZSALYSA-N
IST

wwPDB Information

Atom count

29 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned