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BioLiP

PDB CCD ID: UGJ
Number of entries in BioLiP: 1
Chemical formula: C15 H8 Cl N5 S
InChI: InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
InChIKey: ZYCDWPCMXHYGRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl
CACTVS 3.385Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N
Name:3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
ChEMBL: CHEMBL2313832
ZINC: ZINC000095595974
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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