Chemical Components in the PDB

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JHY : Summary

Code

JHY

One-letter code

X

Molecule name

3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid

Formula

C10 H7 Cl2 N O4

Formal charge

0

Molecular weight

276.073 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O

IUPAC InChI

InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)

IUPAC InChI key

MIGAKMWKMLYGJX-UHFFFAOYSA-N
JHY

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-10

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned