Chemical Components in the PDB

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ISS : Summary

Code

ISS

One-letter code

X

Molecule name

(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
OpenEye OEToolkits 1.5.0 (E)-3-[(4-hydroxy-2-oxo-butyl)amino]prop-2-enal

Formula

C7 H11 N O3

Formal charge

0

Molecular weight

157.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CN/C=C/C=O)CCO
SMILES CACTVS 3.341 OCCC(=O)CNC=CC=O
SMILES OpenEye OEToolkits 1.5.0 C(CO)C(=O)CNC=CC=O
Canonical SMILES CACTVS 3.341 OCCC(=O)CN/C=C/C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CO)C(=O)CN\C=C\C=O

IUPAC InChI

InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+

IUPAC InChI key

WWFGWBHKRFILGQ-HNQUOIGGSA-N
ISS

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned