BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOC

Number of entries in BioLiP:

Chemical formula:

C29 H41 N O7

InChI:

InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(27(24)34-2)36-18-17-35-15-9-4-10-16-37-29(32)23-13-7-8-14-30(23)28(31)26(22)21-11-5-3-6-12-21/h4,9,19-21,23,26H,3,5-8,10-18H2,1-2H3/b9-4+/t23-,26-/m0/s1

InChIKey:

PNDVORSWFXFXQZ-NJKQNCIPSA-N

SMILES:

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

Name:

(2~{S},9~{S},14~{E})-2-cyclohexyl-22,23-dimethoxy-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-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).