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BioLiP

PDB CCD ID: 0YN
Number of entries in BioLiP: 8
Chemical formula: C13 H17 N3 O S
InChI: InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16)
InChIKey: HLBXMICRXICHJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(csc1CCO)Cc2cnc(nc2N)C
ACDLabs 12.01n1c(c(cnc1C)Cc2c(c(sc2)CCO)C)N
Name:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
ChEMBL: CHEMBL401772
ZINC: ZINC000029128992
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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