BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN2

Number of entries in BioLiP:

Chemical formula:

C28 H39 N O7

InChI:

InChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1

InChIKey:

IJBSWRPOQSCZFA-WAVRRAJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OC/C=C/COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCC=CCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
CACTVS 3.385	COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCC=CCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC

Name:

(2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-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).