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BioLiP

PDB CCD ID: 63B
Number of entries in BioLiP: 2
Chemical formula: C20 H14 F N7 O2 S
InChI: InChI=1S/C20H14FN7O2S/c1-30-20(29)24-18-22-15-7-6-13(10-16(15)23-18)31-19-26-25-17-9-8-14(27-28(17)19)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,22,23,24,29)
InChIKey: GXKYDDNYCCSFKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)nc(n5)NC(OC)=O
OpenEye OEToolkits 2.0.4COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F
CACTVS 3.385COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1
Name:methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
ChEMBL: CHEMBL4453878
ZINC: ZINC000221333125
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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