BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOA

Number of entries in BioLiP:

Chemical formula:

C30 H43 N O7

InChI:

InChI=1S/C30H43NO7/c1-34-25-20-23-21-26(28(25)35-2)37-19-11-17-36-16-9-4-10-18-38-30(33)24-14-7-8-15-31(24)29(32)27(23)22-12-5-3-6-13-22/h4,9,20-22,24,27H,3,5-8,10-19H2,1-2H3/b9-4+/t24-,27-/m0/s1

InChIKey:

OTNSABIMHVQNCJ-VUWUZGHLSA-N

SMILES:

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

Name:

(2~{S},9~{S},14~{E})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-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).