Chemical Components in the PDB

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Q5D : Summary

Code

Q5D

One-letter code

X

Molecule name

4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.7 4-cyano-~{N}-cyclopropyl-~{N}-(thiophen-2-ylmethyl)benzamide

Formula

C16 H14 N2 O S

Formal charge

0

Molecular weight

282.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
SMILES CACTVS 3.385 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N
Canonical SMILES CACTVS 3.385 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N

IUPAC InChI

InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2

IUPAC InChI key

WYAGGMZTARRIDX-UHFFFAOYSA-N
Q5D

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-23

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned