BioLiP

PDB

BioLiP

PDB CCD ID:

A1I54

Number of entries in BioLiP:

Chemical formula:

C28 H41 N O7

InChI:

InChI=1S/C28H41NO7/c1-19-18-34-14-9-15-35-26-23(32-2)16-21(17-24(26)33-3)25(20-10-5-4-6-11-20)27(30)29-13-8-7-12-22(29)28(31)36-19/h16-17,19-20,22,25H,4-15,18H2,1-3H3/t19-,22-,25-/m0/s1

InChIKey:

GOWQAYJSFBHTMX-JTJYXVOQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1COCCCOc2c(cc(cc2OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
OpenEye OEToolkits 2.0.7	CC1COCCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4

Name:

(2~{S},9~{S},12~{S})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-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).