SEQ2FUN

BioLiP

PDB CCD ID: A1BKF
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 S
InChI: InChI=1S/C14H14N4S/c1-2-10-4-3-5-11(6-10)7-19-14-12-13(16-8-15-12)17-9-18-14/h3-6,8-9H,2,7H2,1H3,(H,15,16,17,18)
InChIKey: VWNYXAUKBQLTTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCc1cccc(c1)CSc2c3c([nH]cn3)ncn2
CACTVS 3.385CCc1cccc(CSc2ncnc3[nH]cnc23)c1
ACDLabs 14.52CCc1cccc(c1)CSc1ncnc2[NH]cnc21
Name:6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).