BioLiP

PDB

BioLiP

PDB CCD ID:

8QJ

Number of entries in BioLiP:

Chemical formula:

C9 H16 N3 O3 S

InChI:

InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

InChIKey:

ZLPHHLCGSBYNCO-ZETCQYMHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N+](C)(C)C(Cc1c[nH]c(n1)SO)C(=O)O
CACTVS 3.385	C[N+](C)(C)[CH](Cc1c[nH]c(SO)n1)C(O)=O
ACDLabs 12.01	OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
CACTVS 3.385	C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O
OpenEye OEToolkits 2.0.7	C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)SO)C(=O)O

Name:

(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium

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).