BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN4

Number of entries in BioLiP:

Chemical formula:

C27 H39 N O6

InChI:

InChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1

InChIKey:

MMBHTRMJIYZADY-URXFXBBRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCCCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
CACTVS 3.385	COc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4

Name:

(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-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).