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BioLiP

PDB CCD ID: 1CE
Number of entries in BioLiP: 8
Chemical formula: C12 H12 N6 O S
InChI: InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKey: QSBQXAOOVSQABJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
ACDLabs 10.04O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
OpenEye OEToolkits 1.5.0C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
Name:3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL1213446
DrugBank: DB06889
ZINC: ZINC000004511491
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)(download the PDF file).
  • 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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