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BioLiP

PDB CCD ID: 5GC
Number of entries in BioLiP: 1
Chemical formula: C7 H13 N3 O2 S2
InChI: InChI=1S/C7H13N3O2S2/c1-4(2)14(11,12)5-6(8)9-10-7(5)13-3/h4H,1-3H3,(H3,8,9,10)
InChIKey: SEBINQGTUBTFET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N
CACTVS 3.385CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1c(n[nH]c1SC)N
Name:5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine
ZINC: ZINC000000125231
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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