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BioLiP

PDB CCD ID: Q9S
Number of entries in BioLiP: 4
Chemical formula: C9 H13 N7 O S2
InChI: InChI=1S/C9H13N7OS2/c10-6-12-14-8(18-6)16-3-1-5(2-4-16)17-9-15-13-7(11)19-9/h5H,1-4H2,(H2,10,12)(H2,11,13)
InChIKey: RUDRLRZJXZZCQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N
ACDLabs 12.01Nc3nnc(OC1CCN(CC1)c2nnc(N)s2)s3
CACTVS 3.385Nc1sc(OC2CCN(CC2)c3sc(N)nn3)nn1
Name:5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine
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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