BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1C

Number of entries in BioLiP:

Chemical formula:

C29 H30 N6 O2

InChI:

InChI=1S/C29H30N6O2/c36-28(34-15-29(16-34)12-21(13-29)35-17-31-26(33-35)19-5-6-19)20-7-8-24-25(11-20)37-27(32-24)23-14-30-10-9-22(23)18-3-1-2-4-18/h7-11,14,17-19,21H,1-6,12-13,15-16H2

InChIKey:

NRSBFRBTSIBXDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8
CACTVS 3.385	O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8

Name:

[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

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).