BioLiP

PDB

BioLiP

PDB CCD ID:

ML3

Number of entries in BioLiP:

Chemical formula:

C8 H19 N2 O2 S

InChI:

InChI=1S/C8H18N2O2S/c1-10(2,3)4-5-13-6-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1

InChIKey:

DOTVFUARKFIRGC-ZETCQYMHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+](C)(C)CCSCC(C(=O)O)N
CACTVS 3.341	C[N+](C)(C)CCSC[CH](N)C(O)=O
CACTVS 3.341	C[N+](C)(C)CCSC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0	C[N+](C)(C)CCSC[C@@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSCC[N+](C)(C)C

Name:

2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium

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).