BioLiP

PDB

BioLiP

PDB CCD ID:

57K

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O3

InChI:

InChI=1S/C21H28N4O3/c1-14-9-15(10-16-11-22-23-17(14)16)18(26)24-7-5-21(6-8-24)12-25(13-21)19(27)28-20(2,3)4/h9-11H,5-8,12-13H2,1-4H3,(H,22,23)

InChIKey:

YEEUURWABWXHDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N3(C(c2cc(c1nncc1c2)C)=O)CCC4(CC3)CN(C4)C(OC(C)(C)C)=O
OpenEye OEToolkits 1.9.2	Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C
CACTVS 3.385	Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C

Name:

tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

ChEMBL:

CHEMBL3629705

ZINC:

ZINC000263621261

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).