Chemical Components in the PDB

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LI3 : Summary

Code

LI3

One-letter code

X

Molecule name

3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide
OpenEye OEToolkits 1.5.0 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-yl-benzamide

Formula

C19 H18 F N3 O2

Formal charge

0

Molecular weight

339.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2cc1ccnc1cc2)c3cc(cc(F)c3)N4CCOCC4
SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4
Canonical SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4

IUPAC InChI

InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)

IUPAC InChI key

VMLSXFMXUNVCSK-UHFFFAOYSA-N
LI3

wwPDB Information

Atom count

43 (25 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