Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3A3 : Summary

Code

3A3

One-letter code

X

Molecule name

2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-{[9-(hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)}diacetic acid
OpenEye OEToolkits 1.5.0 2-[7-(carboxymethyloxy)-9-hydroxyimino-fluoren-2-yl]oxyethanoic acid

Formula

C17 H13 N O7

Formal charge

0

Molecular weight

343.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)COc3ccc2c1ccc(OCC(=O)O)cc1/C(=N\O)c2c3
SMILES CACTVS 3.341 ON=C1c2cc(OCC(O)=O)ccc2c3ccc(OCC(O)=O)cc13
SMILES OpenEye OEToolkits 1.5.0 c1cc-2c(cc1OCC(=O)O)C(=NO)c3c2ccc(c3)OCC(=O)O
Canonical SMILES CACTVS 3.341 O/N=C1/c2cc(OCC(O)=O)ccc2c3ccc(OCC(O)=O)cc13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc-2c(cc1OCC(=O)O)C(=NO)c3c2ccc(c3)OCC(=O)O

IUPAC InChI

InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)

IUPAC InChI key

VOKATEXROYSXDW-UHFFFAOYSA-N
3A3

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned