BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN3

Number of entries in BioLiP:

Chemical formula:

C28 H39 N O6

InChI:

InChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1

InChIKey:

APNQEGPDNHCTEN-FZMRSDKKSA-N

SMILES:

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

Name:

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