Chemical Components in the PDB

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306 : Summary

Code

306

One-letter code

X

Molecule name

3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one

Formula

C26 H25 N5 O

Formal charge

0

Molecular weight

423.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Nc6ccc(c1cnnc1)cc6C=C2c4cc3cc(ccc3n4)CN5CCCCC5
SMILES CACTVS 3.341 O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6
Canonical SMILES CACTVS 3.341 O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6

IUPAC InChI

InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)

IUPAC InChI key

JRWKQEATLFJZFB-UHFFFAOYSA-N
306

wwPDB Information

Atom count

57 (32 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