BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN7

Number of entries in BioLiP:

Chemical formula:

C28 H41 N O8

InChI:

InChI=1S/C28H41NO8/c1-34-23-16-19-17-24(35-2)26(23)36-14-11-21(30)22(31)12-15-37-28(33)20-10-6-7-13-29(20)27(32)25(19)18-8-4-3-5-9-18/h16-18,20-22,25,30-31H,3-15H2,1-2H3/t20-,21+,22-,25-/m0/s1

InChIKey:

PCRSCUZYOGSBIB-MTQWNXOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCC[C@H]([C@H](CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCC[CH](O)[CH](O)CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
CACTVS 3.385	COc1cc2cc(OC)c1OCC[C@@H](O)[C@@H](O)CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCC(C(CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)O)O)OC

Name:

(2~{S},9~{S},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-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).