BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEZ

Number of entries in BioLiP:

Chemical formula:

C31 H31 Cl F3 N9 O5

InChI:

InChI=1S/C31H31ClF3N9O5/c1-17-25(46)24(37-16-36-17)27(48)41-8-6-30(7-9-41)5-4-21-23(30)26(47)44-29(39-28(40-44)42-10-12-49-13-11-42)43(21)15-22(45)38-20-3-2-18(14-19(20)32)31(33,34)35/h2-3,14,16,46H,4-13,15H2,1H3,(H,38,45)

InChIKey:

LEDZBLSYHCZVSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1ccc(NC(=O)CN2C=3CCC4(CCN(CC4)C(=O)c4ncnc(C)c4O)C=3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1
OpenEye OEToolkits 3.1.0.0	Cc1c(c(ncn1)C(=O)N2CCC3(CCC4=C3C(=O)n5c(nc(n5)N6CCOCC6)N4CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)CC2)O
CACTVS 3.385	Cc1ncnc(c1O)C(=O)N2CCC3(CC2)CCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7

Name:

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(9R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide

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).