Chemical Components in the PDB

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V25 : Summary

Code

V25

One-letter code

X

Molecule name

ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 3-[(E)-2-amino-1-cyano-ethenyl]-6,7-dichloro-1-methyl-indole-2-carboxylate

Formula

C15 H13 Cl2 N3 O2

Formal charge

0

Molecular weight

338.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
SMILES CACTVS 3.341 CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N
Canonical SMILES CACTVS 3.341 CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N

IUPAC InChI

InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

IUPAC InChI key

CXJCGSPAPOTTSF-VURMDHGXSA-N
V25

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned