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BioLiP

PDB CCD ID: HEF
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O4 S
InChI: InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
ACDLabs 10.04O=C2C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C
CACTVS 3.341CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
Name:1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
ChEMBL: CHEMBL31871
DrugBank: DB07892
ZINC: ZINC000006143164
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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