BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN0

Number of entries in BioLiP:

Chemical formula:

C26 H35 N O6

InChI:

InChI=1S/C26H35NO6/c1-30-21-16-19-17-22(31-2)24(21)32-14-8-9-15-33-26(29)20-12-6-7-13-27(20)25(28)23(19)18-10-4-3-5-11-18/h8-9,16-18,20,23H,3-7,10-15H2,1-2H3/b9-8+/t20-,23-/m0/s1

InChIKey:

DSNQSCQMELPHCS-WWQISKJESA-N

SMILES:

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

Name:

(2~{S},9~{S},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-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).