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BioLiP Library

PDB CCD ID: A1AQM
Number of entries in BioLiP: 1
Chemical formula: C23 H21 Cl F2 N4 O3
InChI: InChI=1S/C23H21ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,12,31H,4,11H2,1-3H3
InChIKey: JIAAFQOLGVGLEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO
ACDLabs 12.01CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
Name:(2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-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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