BioLiP

PDB

BioLiP

PDB CCD ID:

A1IN8

Number of entries in BioLiP:

Chemical formula:

C27 H39 N O8

InChI:

InChI=1S/C27H39NO8/c1-33-22-14-18-15-23(34-2)25(22)36-16-21(30)20(29)11-13-35-27(32)19-10-6-7-12-28(19)26(31)24(18)17-8-4-3-5-9-17/h14-15,17,19-21,24,29-30H,3-13,16H2,1-2H3/t19-,20-,21-,24-/m0/s1

InChIKey:

VGRWNHKZMUCYKZ-CIEVZJJWSA-N

SMILES:

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

Name:

(2~{S},9~{S},14~{S},15~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-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).