Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C23 : Summary

Code

C23

One-letter code

X

Molecule name

1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
OpenEye OEToolkits 1.9.2 1-(3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-yl)-3-phenyl-propan-1-one

Formula

C23 H25 N O3

Formal charge

0

Molecular weight

363.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4
SMILES CACTVS 3.385 Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4ccccc4
SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4ccccc4
Canonical SMILES CACTVS 3.385 Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4ccccc4

IUPAC InChI

InChI=1S/C23H25NO3/c1-16-22-20(26-18-12-14-24-15-13-18)8-5-9-21(22)27-23(16)19(25)11-10-17-6-3-2-4-7-17/h2-9,18,24H,10-15H2,1H3

IUPAC InChI key

ZUAGYVKWPGUWFU-UHFFFAOYSA-N
C23

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned