Chemical Components in the PDB

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373 : Summary

Code

373

One-letter code

X

Molecule name

3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 3-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one

Formula

C24 H26 N4 O

Formal charge

0

Molecular weight

386.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1Nc5ccccc5C=C1c3cc2cc(ccc2n3)CN4CCC(CC4)CN
SMILES CACTVS 3.341 NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
Canonical SMILES CACTVS 3.341 NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN

IUPAC InChI

InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)

IUPAC InChI key

KBIHHEGEALBUMT-UHFFFAOYSA-N
373

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned