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BioLiP

PDB CCD ID: 07M
Number of entries in BioLiP: 4
Chemical formula: C16 H12 N4 O2 S
InChI: InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
InChIKey: RMZOHPFYZBRDJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3
ACDLabs 12.01N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3
CACTVS 3.370Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N
Name:8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
ChEMBL: CHEMBL1911701
ZINC: ZINC000073140046
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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