BioLiP

PDB

BioLiP

PDB CCD ID:

F8I

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O3

InChI:

InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27)

InChIKey:

YCFFONJEHNSECY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)NC(=O)c1ccc-2cc1OCCOCCNc3ccn4c(c2cn4)n3
CACTVS 3.385	CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3

Name:

~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

ChEMBL:

CHEMBL5087558

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).