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BioLiP

PDB CCD ID: A1A23
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N4 O2 S2
InChI: InChI=1S/C15H14N4O2S2/c1-7-8(2)23-14-11(7)12(16)18-10(19-14)6-22-13-9(15(20)21)4-3-5-17-13/h3-5H,6H2,1-2H3,(H,20,21)(H2,16,18,19)
InChIKey: KJEORLGJPGWLTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C
OpenEye OEToolkits 2.0.7Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
CACTVS 3.385Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C
Name:2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
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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