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BioLiP

PDB CCD ID: JE7
Number of entries in BioLiP: 2
Chemical formula: C12 H8 Cl2 N4 S
InChI: InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)
InChIKey: CYJMENLWUXOKNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
CACTVS 3.385Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N
Name:5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
ChEMBL: CHEMBL4514244
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).
  • 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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