Chemical Components in the PDB

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1L7 : Summary

Code

1L7

One-letter code

X

Molecule name

(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6 (E)-2-cyano-N-(phenylmethyl)-3-pyridin-4-yl-prop-2-enamide

Formula

C16 H13 N3 O

Formal charge

0

Molecular weight

263.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
SMILES CACTVS 3.370 O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
Canonical SMILES CACTVS 3.370 O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N

IUPAC InChI

InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+

IUPAC InChI key

JGNYTGFSGUFNSH-XNTDXEJSSA-N
1L7

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-14

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned