Chemical Components in the PDB

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J24 : Summary

Code

J24

One-letter code

X

Molecule name

ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
OpenEye OEToolkits 1.7.6 ethyl 4-(morpholin-4-ylmethyl)-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

Formula

C22 H23 N O5

Formal charge

0

Molecular weight

381.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
SMILES CACTVS 3.385 CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4
Canonical SMILES CACTVS 3.385 CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4

IUPAC InChI

InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3

IUPAC InChI key

OGXGATRCXHSTEV-UHFFFAOYSA-N
J24

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-17

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned