Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LI2 : Summary

Code

LI2

One-letter code

X

Molecule name

3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
OpenEye OEToolkits 1.5.0 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide

Formula

C26 H25 F N4 O2

Formal charge

0

Molecular weight

444.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5
Canonical SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5

IUPAC InChI

InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

IUPAC InChI key

HIUFYIOMUILESI-UHFFFAOYSA-N
LI2

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned