BioLiP

PDB

BioLiP

PDB CCD ID:

5N3

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N7 O

InChI:

InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)

InChIKey:

OWTUZFHMSVAQSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1(c2c(c(nc(n2)c3c[nH]nc3)Nc4c5cccc(c5[nH]n4)Cl)CO1)C
CACTVS 3.385	CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5

Name:

~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL3758602

ZINC:

ZINC000263620867

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).