Chemical Components in the PDB

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YBN : Summary

Code

YBN

One-letter code

X

Molecule name

3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
OpenEye OEToolkits 1.7.6 (3-methoxyphenyl)methyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

Formula

C22 H23 N O4 S

Formal charge

0

Molecular weight

397.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CCNCC3
SMILES CACTVS 3.370 COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4
Canonical SMILES CACTVS 3.370 COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4

IUPAC InChI

InChI=1S/C22H23NO4S/c1-25-17-6-4-5-15(13-17)14-26-22(24)21-20(27-16-9-11-23-12-10-16)18-7-2-3-8-19(18)28-21/h2-8,13,16,23H,9-12,14H2,1H3

IUPAC InChI key

GEVWCNOQZDSSIG-UHFFFAOYSA-N
YBN

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

2012-09-24

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned