Chemical Components in the PDB

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36S : Summary

Code

36S

One-letter code

X

Molecule name

2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
OpenEye OEToolkits 1.7.6 2-[4-[3-chloranyl-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine

Formula

C23 H28 Cl N3 O

Formal charge

0

Molecular weight

397.941 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3c(c1ccccc1OC)nc2ccc(cc23)C4CCN(CCNC)CC4
SMILES CACTVS 3.385 CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC
SMILES OpenEye OEToolkits 1.7.6 CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl
Canonical SMILES CACTVS 3.385 CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl

IUPAC InChI

InChI=1S/C23H28ClN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3

IUPAC InChI key

SEJLXUYMIRXRMJ-UHFFFAOYSA-N
36S

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-07

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned