BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4M

Number of entries in BioLiP:

Chemical formula:

C23 H21 F4 N5 O3

InChI:

InChI=1S/C23H21F4N5O3/c1-4-30-19(11-33)28-32(22(30)35)18-10-14-15(9-16(18)24)21(34)31(17-8-6-5-7-12(17)2)29-20(14)13(3)23(25,26)27/h5-10,13,33H,4,11H2,1-3H3/t13-/m1/s1

InChIKey:

ATPQLRLIRAXHDW-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F
ACDLabs 14.52	FC(F)(F)C(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
CACTVS 3.385	CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO
OpenEye OEToolkits 2.0.7	CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C(F)(F)F)c4ccccc4C)CO

Name:

(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-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).