Chemical Components in the PDB

pdbe.org/chem
spacer

15J : Summary

Code

15J

One-letter code

X

Molecule name

(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
OpenEye OEToolkits 1.7.6 [1-[3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl]piperidin-4-yl]methanol

Formula

C24 H25 N5 O2

Formal charge

0

Molecular weight

415.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO
SMILES CACTVS 3.370 OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO
Canonical SMILES CACTVS 3.370 OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO

IUPAC InChI

InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)

IUPAC InChI key

XGFBQNCOZRNUGL-UHFFFAOYSA-N
15J

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-12

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned