Chemical Components in the PDB

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WBT : Summary

Code

WBT

One-letter code

X

Molecule name

3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
OpenEye OEToolkits 1.5.0 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)indol-6-yl]benzamide

Formula

C26 H25 F N4 O2

Formal charge

0

Molecular weight

444.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
Canonical SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5

IUPAC InChI

InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)

IUPAC InChI key

CPFBZMFUCGHBAP-UHFFFAOYSA-N
WBT

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