BioLiP

PDB

BioLiP

PDB CCD ID:

3Q1

Number of entries in BioLiP:

Chemical formula:

C15 H17 N7 O

InChI:

InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)

InChIKey:

IBSXLFOFZRSWEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N
OpenEye OEToolkits 1.7.0	c1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N
CACTVS 3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4

Name:

6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine

ChEMBL:

CHEMBL1614772

ZINC:

ZINC000064502327

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).