Chemical Components in the PDB

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338 : Summary

Code

338

One-letter code

X

Molecule name

2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
OpenEye OEToolkits 1.5.0 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

Formula

C17 H11 N O3

Formal charge

0

Molecular weight

277.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3
SMILES CACTVS 3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O
Canonical SMILES CACTVS 3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O

IUPAC InChI

InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H

IUPAC InChI key

JHOZVRGNIYFYHE-UHFFFAOYSA-N
338

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned