BioLiP

PDB

BioLiP

PDB CCD ID:

823

Number of entries in BioLiP:

Chemical formula:

C10 H20 N2 O3 S2

InChI:

InChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1

InChIKey:

OOYMTWWRMCVFLL-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C(CN(CCCS)C(=O)CC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6	C(CN(CCCS)C(=O)C[C@@H](C(=O)O)N)CS
CACTVS 3.385	N[C@@H](CC(=O)N(CCCS)CCCS)C(O)=O
CACTVS 3.385	N[CH](CC(=O)N(CCCS)CCCS)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CC(=O)N(CCCS)CCCS

Name:

N,N-bis(3-sulfanylpropyl)-L-asparagine

ZINC:

ZINC000098208586

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).