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BioLiP Library

PDB CCD ID: A1AQL
Number of entries in BioLiP: 1
Chemical formula: C24 H22 F4 N4 O3
InChI: InChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-15-16(9-18(20)25)22(34)31(19-8-6-5-7-13(19)2)11-17(15)14(3)24(26,27)28/h5-11,14,33H,4,12H2,1-3H3/t14-/m1/s1
InChIKey: FWMYUWRDJQZRCZ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c4ccccc4C)CO
ACDLabs 12.01FC(F)(F)C(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO
CACTVS 3.385CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F
Name:(2P,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]isoquinolin-1(2H)-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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