Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HDI : Summary

Code

HDI

One-letter code

X

Molecule name

3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl [(5R)-3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate
OpenEye OEToolkits 1.5.0 methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoate

Formula

C12 H13 N O4

Formal charge

0

Molecular weight

235.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)CC2ON=C(c1ccc(O)cc1)C2
SMILES CACTVS 3.341 COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 COC(=O)CC1CC(=NO1)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1

IUPAC InChI key

AIXMJTYHQHQJLU-SNVBAGLBSA-N
HDI

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned