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BioLiP

PDB CCD ID: FTA
Number of entries in BioLiP: 2
Chemical formula: C16 H13 N7
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-
InChIKey: FLPLCJJGNZGOAW-QXMHVHEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
CACTVS 3.341N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
ACDLabs 10.04N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
Name:3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE
DrugBank: DB04430
ZINC: ZINC000005939104
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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