BioLiP

PDB

BioLiP

PDB CCD ID:

170

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl2 F2 N9 O3

InChI:

InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)

InChIKey:

QOKFRQVFMZFNBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4
OpenEye OEToolkits 1.5.0	c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]
CACTVS 3.341	[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O

Name:

(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE

ChEMBL:

CHEMBL103461

ZINC:

ZINC000001489348

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).