BioLiP

PDB

BioLiP

PDB CCD ID:

Y1K

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl F N5 O4

InChI:

InChI=1S/C23H23ClFN5O4/c1-13-8-19(34-12-20-26-27-23(33)29(20)3)16(10-17(13)24)15-9-14(4-5-18(15)25)22(32)30-7-6-28(2)21(31)11-30/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,27,33)

InChIKey:

BBHMKMJQEYDGCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O)C3)C)OCC4=NNC(=O)N4C
ACDLabs 12.01	O=C1CN(CCN1C)C(=O)c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F)cc1
CACTVS 3.385	CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C

Name:

4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-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).