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BioLiP

PDB CCD ID: P45
Number of entries in BioLiP: 1
Chemical formula: C19 H14 Cl N7
InChI: InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
InChIKey: QCVULERVJOYHCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl
ACDLabs 10.04Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4
Name:2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
ChEMBL: CHEMBL230347
DrugBank: DB08354
ZINC: ZINC000016052398
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)(download the PDF file).
  • 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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