BioLiP

PDB

BioLiP

PDB CCD ID:

5GC

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N
CACTVS 3.385	CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2	CC(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, 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).