Chemical Components in the PDB

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6H6 : Summary

Code

6H6

One-letter code

X

Molecule name

3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate
OpenEye OEToolkits 1.7.6 3-(2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Formula

C10 H9 N O4

Formal charge

0

Molecular weight

207.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)CCN1c2ccccc2OC1=O
SMILES CACTVS 3.370 OC(=O)CCN1C(=O)Oc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)N(C(=O)O2)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCN1C(=O)Oc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)N(C(=O)O2)CCC(=O)O

IUPAC InChI

InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1

IUPAC InChI key

BMLRDVCKJXMASM-UHFFFAOYSA-M
6H6

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2014-02-21

Status

Released

Obsoleted

Not Assigned