Chemical Components in the PDB

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FTA : Summary

Code

FTA

One-letter code

X

Molecule name

3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile
OpenEye OEToolkits 1.5.0 (Z)-3-[(4-phenylazanylphenyl)amino]-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

Formula

C16 H13 N7

Formal charge

0

Molecular weight

303.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
SMILES CACTVS 3.341 N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
Canonical SMILES CACTVS 3.341 N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3

IUPAC InChI

InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

IUPAC InChI key

FLPLCJJGNZGOAW-QXMHVHEDSA-N
FTA

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned