BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEY

Number of entries in BioLiP:

Chemical formula:

C32 H32 Cl F3 N8 O5

InChI:

InChI=1S/C32H32ClF3N8O5/c1-18-16-31(6-9-41(10-7-31)28(48)25-22(45)3-2-8-37-25)24-26(18)43(17-23(46)38-21-5-4-19(15-20(21)33)32(34,35)36)30-39-29(40-44(30)27(24)47)42-11-13-49-14-12-42/h2-5,8,15,18,45H,6-7,9-14,16-17H2,1H3,(H,38,46)/t18-/m0/s1

InChIKey:

GBTLXTBQPSCGMD-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F
CACTVS 3.385	C[CH]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7
ACDLabs 14.52	FC(F)(F)c1ccc(NC(=O)CN2C=3C(C)CC4(CCN(CC4)C(=O)c4ncccc4O)C=3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1
CACTVS 3.385	C[C@H]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7
OpenEye OEToolkits 3.1.0.0	C[C@H]1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F

Name:

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5S,9R)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-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).