BioLiP

PDB

BioLiP

PDB CCD ID:

DV6

Number of entries in BioLiP:

Chemical formula:

C9 H18 N3 O2 S2

InChI:

InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1

InChIKey:

XGMLHKDWXWTLLL-CBAPKCEASA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7	C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O
CACTVS 3.385	C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7	C[N+](C)(C)C(CC1=CNC(N1)SS)C(=O)O

Name:

[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

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).