Chemical Components in the PDB

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AJ9 : Summary

Code

AJ9

One-letter code

X

Molecule name

3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

Synonyms

7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

Formula

C24 H27 N O3

Formal charge

0

Molecular weight

377.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C
Canonical SMILES CACTVS 3.385 CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C

IUPAC InChI

InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3

IUPAC InChI key

MWFBGTXYOJLQIW-UHFFFAOYSA-N
AJ9

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-29

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned