Chemical Components in the PDB

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738 : Summary

Code

738

One-letter code

X

Molecule name

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
OpenEye OEToolkits 1.5.0 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluoro-benzamide

Formula

C16 H13 F N2 O S

Formal charge

0

Molecular weight

300.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3
SMILES CACTVS 3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
Canonical SMILES CACTVS 3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F

IUPAC InChI

InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

IUPAC InChI key

YVYPYORTKAIUGJ-UHFFFAOYSA-N
738

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned