BioLiP

PDB

BioLiP

PDB CCD ID:

93L

Number of entries in BioLiP:

Chemical formula:

C24 H28 N8 O2

InChI:

InChI=1S/C24H28N8O2/c1-14-27-28-22-18(26-16-7-9-30(2)10-8-16)12-19(29-32(14)22)24(34)31-20-11-15-5-3-4-6-17(15)21(31)13-25-23(20)33/h3-6,12,16,20-21,26H,7-11,13H2,1-2H3,(H,25,33)/t20-,21-/m0/s1

InChIKey:

JFALEKLXZVKEKY-SFTDATJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4CNC5=O
CACTVS 3.385	CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H]4Cc6ccccc56
CACTVS 3.385	CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56
OpenEye OEToolkits 2.0.7	Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4C5Cc6ccccc6C4CNC5=O

Name:

(1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

ChEMBL:

CHEMBL5077167

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).