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BioLiP

PDB CCD ID: ZZ5
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N5 O2 S
InChI: InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
InChIKey: UOPQHPBCVYHSFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3
OpenEye OEToolkits 1.6.1CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N
CACTVS 3.352CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
Name:3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
ChEMBL: CHEMBL554496
DrugBank: DB08788
ZINC: ZINC000019940178
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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