BioLiP

PDB

BioLiP

PDB CCD ID:

XZ9

Number of entries in BioLiP:

Chemical formula:

C25 H24 N8 O3

InChI:

InChI=1S/C25H24N8O3/c26-23-21-22(16-3-4-19-18(10-16)30-25(27)36-19)31-33(24(21)29-13-28-23)11-14-1-2-17-12-32(20(35)6-8-34)7-5-15(17)9-14/h1-4,9-10,13,34H,5-8,11-12H2,(H2,27,30)(H2,26,28,29)

InChIKey:

XZVYCZDBNLILPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N)c(ncn4)N)CCN(C2)C(=O)CCO
CACTVS 3.385	Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36
ACDLabs 12.01	OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2cc3nc(N)oc3cc2)c2c(N)ncnc21

Name:

1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one

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).