Chemical Components in the PDB

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9GL : Summary

Code

9GL

One-letter code

X

Molecule name

5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.6 5-chloranyl-3-ethyl-~{N}-[2-(4-piperidin-1-ylphenyl)ethyl]-1~{H}-indole-2-carboxamide

Formula

C24 H28 Cl N3 O

Formal charge

0

Molecular weight

409.952 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
SMILES CACTVS 3.385 CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl
Canonical SMILES CACTVS 3.385 CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl

IUPAC InChI

InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)

IUPAC InChI key

AHFZDNYNXFMRFQ-UHFFFAOYSA-N
9GL

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-20

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned