BioLiP

PDB

BioLiP

PDB CCD ID:

NZ6

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl N5 O

InChI:

InChI=1S/C27H28ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,29,30)

InChIKey:

YRRYLCZNICDPLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccccc4)c5c6cn[nH]c6cc(c5Cl)C)C
CACTVS 3.385	CCC(=O)N1CC2(CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6[nH]ncc56)C1

Name:

1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;
[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)

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).