BioLiP

PDB

BioLiP

PDB CCD ID:

Y9O

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N4 O4

InChI:

InChI=1S/C22H23ClN4O4/c1-14-10-19(31-13-20-24-25-22(29)26(20)2)17(12-18(14)23)15-4-3-5-16(11-15)21(28)27-6-8-30-9-7-27/h3-5,10-12H,6-9,13H2,1-2H3,(H,25,29)

InChIKey:

FUMNXHJNCMFWAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cccc(c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C)N1CCOCC1
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)c2cccc(c2)C(=O)N3CCOCC3)OCC4=NNC(=O)N4C
CACTVS 3.385	CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCOCC4

Name:

5-({[(1M)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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).