BioLiP

PDB

BioLiP

PDB CCD ID:

H2T

Number of entries in BioLiP:

Chemical formula:

C29 H30 Cl N7 O

InChI:

InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h6-9,12-13,20H,5,10-11,14-15H2,1-4H3,(H,31,33)

InChIKey:

LQNLTKXYDGIQNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccc5c(c4)cnn5C)c6c7cn[nH]c7cc(c6Cl)C)C

Name:

1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-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).