SEQ2FUN

BioLiP

PDB CCD ID: LW8
Number of entries in BioLiP: 16
Chemical formula: C9 H16 N3 O2 S
InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
CACTVS 3.385C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(O)=O
Name:trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
ChEMBL: CHEMBL4303270
ZINC: ZINC000001530224
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).