BioLiP

PDB

BioLiP

PDB CCD ID:

5XG

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N6 O

InChI:

InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)

InChIKey:

ZVSGCPGPQNLKLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 2.0.4	c1cc2c(cc1c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl)n[nH]c2N

Name:

8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

ChEMBL:

CHEMBL3797855

ZINC:

ZINC000263621368

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).