BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5M

Number of entries in BioLiP:

Chemical formula:

C48 H45 F4 N9 O10 S

InChI:

InChI=1S/C48H45F4N9O10S/c49-33-4-1-3-29(21-33)26-59-15-14-30-22-31(7-11-40(30)59)44(64)53-25-32-6-8-35(24-39(32)48(50,51)52)57-72(68,69)20-2-5-36-27-60(58-56-36)16-17-70-18-19-71-28-43(63)54-34-9-10-37-38(23-34)47(67)61(46(37)66)41-12-13-42(62)55-45(41)65/h1,3-4,6-11,14-15,21-24,27,41,57H,2,5,12-13,16-20,25-26,28H2,(H,53,64)(H,54,63)(H,55,62,65)

InChIKey:

LLKXZXOMWQVKAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)CCCc5cn(CCOCCOCC(=O)Nc6ccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c7c6)nn5)cc4C(F)(F)F)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)CCCc5cn(nn5)CCOCCOCC(=O)Nc6ccc7c(c6)C(=O)N(C7=O)C8CCC(=O)NC8=O

Name:

~{N}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

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).