BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4O

Number of entries in BioLiP:

Chemical formula:

C24 H27 F N4 O3

InChI:

InChI=1S/C24H27FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-11,14,18,30H,5,12-13H2,1-4H3/t18-/m1/s1

InChIKey:

NFPQVNXNEFSIKP-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc2F)c4ccccc4C)C(C)C
ACDLabs 14.52	CC(C)N1CC(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
OpenEye OEToolkits 2.0.7	CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3C(C)C)c4ccccc4C)CO
OpenEye OEToolkits 2.0.7	CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO
CACTVS 3.385	CCN1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2F)c4ccccc4C)C(C)C

Name:

(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-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).