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BioLiP Library

PDB CCD ID: D8G
Number of entries in BioLiP: 4
Chemical formula: C17 H14 F N3 O S
InChI: InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C
CACTVS 3.341Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
OpenEye OEToolkits 1.5.0Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F
Name:6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
ChEMBL: CHEMBL1084625
DrugBank: DB07628
ZINC: ZINC000001350599
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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