BioLiP

PDB

BioLiP

PDB CCD ID:

2OD

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O2

InChI:

InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)

InChIKey:

BKCDJTRMYWSXMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c2cc1N=C(N)C3(c1cc2OC)CCC3)CCCN4CCCC4
CACTVS 3.385	COc1cc2c(cc1OCCCN3CCCC3)N=C(N)C24CCC4
OpenEye OEToolkits 1.7.6	COc1cc2c(cc1OCCCN3CCCC3)N=C(C24CCC4)N

Name:

5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine

ChEMBL:

CHEMBL3109630

ZINC:

ZINC000095921314

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).