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BioLiP

PDB CCD ID: 8E6
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F N4 O S
InChI: InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)12-3-7-6-18-2-1-11(7)22-12/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)
InChIKey: RVBDGUXYQPDTTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3
OpenEye OEToolkits 2.0.6c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F
Name:6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
ChEMBL: CHEMBL4280657
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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