Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3CR : Summary

Code

3CR

One-letter code

X

Molecule name

(2E)-2-(hydroxyimino)-3-phenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-(hydroxyimino)-3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 (2E)-2-hydroxyimino-3-phenyl-propanoic acid

Formula

C9 H9 N O3

Formal charge

0

Molecular weight

179.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C(=N\O)Cc1ccccc1
SMILES CACTVS 3.385 ON=C(Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(=NO)C(=O)O
Canonical SMILES CACTVS 3.385 O/N=C(Cc1ccccc1)/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C/C(=N\O)/C(=O)O

IUPAC InChI

InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+

IUPAC InChI key

PNTMGOUAICFJQK-CSKARUKUSA-N
3CR

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-30

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned