BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5X

Number of entries in BioLiP:

Chemical formula:

C26 H37 N O7

InChI:

InChI=1S/C26H37NO7/c1-30-21-16-19-17-22(31-2)24(21)33-14-12-32-13-15-34-26(29)20-10-6-7-11-27(20)25(28)23(19)18-8-4-3-5-9-18/h16-18,20,23H,3-15H2,1-2H3/t20-,23-/m0/s1

InChIKey:

NQZNSLUZVXLYAD-REWPJTCUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2cc(OC)c1OCCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCCOCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCOCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC

Name:

(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione

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).