BioLiP

PDB

BioLiP

PDB CCD ID:

A1LV3

Number of entries in BioLiP:

Chemical formula:

C38 H40 Cl F N4 O8

InChI:

InChI=1S/C38H40ClFN4O8/c39-31-18-27(20-41-34(21-45)38(47)48)35(50-22-24-8-9-32-33(16-24)43-52-42-32)19-36(31)51-23-26-5-2-7-30(37(26)40)25-4-1-6-29(17-25)49-15-3-12-44-13-10-28(46)11-14-44/h1-2,4-9,16-19,28,34,41,45-46H,3,10-15,20-23H2,(H,47,48)/t34-/m1/s1

InChIKey:

CVHGLSHXHMFDJX-UUWRZZSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCCCN2CCC(CC2)O)c3cccc(c3F)COc4cc(c(cc4Cl)CN[C@H](CO)C(=O)O)OCc5ccc6c(c5)non6
CACTVS 3.385	OC[CH](NCc1cc(Cl)c(OCc2cccc(c2F)c3cccc(OCCCN4CCC(O)CC4)c3)cc1OCc5ccc6nonc6c5)C(O)=O
CACTVS 3.385	OC[C@@H](NCc1cc(Cl)c(OCc2cccc(c2F)c3cccc(OCCCN4CCC(O)CC4)c3)cc1OCc5ccc6nonc6c5)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCCCN2CCC(CC2)O)c3cccc(c3F)COc4cc(c(cc4Cl)CNC(CO)C(=O)O)OCc5ccc6c(c5)non6

Name:

(2~{R})-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloranyl-4-[[2-fluoranyl-3-[3-[3-(4-oxidanylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid

ChEMBL:

CHEMBL5562590

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).