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SummaryGeometryRelated PDB entries

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Summary
Name:3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE
Formula:C16 H13 N7
Formal charge:0
Formula weight:303.321 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile
OpenEye OEToolkits1.5.0(Z)-3-[(4-phenylazanylphenyl)amino]-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
SMILES_CANONICALCACTVS3.341N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILESCACTVS3.341N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
InChIInChI1.03InChI=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-
InChIKeyInChI1.03FLPLCJJGNZGOAW-QXMHVHEDSA-N

218500

PDB entries from 2024-04-17

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