BioLiP

PDB

BioLiP

PDB CCD ID:

A1IFC

Number of entries in BioLiP:

Chemical formula:

C25 H20 F N7 O2 S

InChI:

InChI=1S/C25H20FN7O2S/c1-14-12-32(13-21-29-30-22(33(14)21)24-27-8-9-36-24)25(35)18-10-15(6-7-19(18)26)11-20-16-4-2-3-5-17(16)23(34)31-28-20/h2-10,14H,11-13H2,1H3,(H,31,34)/t14-/m1/s1

InChIKey:

ACJDTAHNIFCCHB-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(Cc2n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6
OpenEye OEToolkits 2.0.7	CC1CN(Cc2n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6
CACTVS 3.385	C[C@@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F

Name:

4-[[4-fluoranyl-3-[[(5~{R})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

ChEMBL:

CHEMBL5420649

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).