BioLiP

PDB

BioLiP

PDB CCD ID:

LHK

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O10 S

InChI:

InChI=1S/C9H14N2O10S/c12-6(13)2-1-4(8(16)17)10-22(20,21)11-5(9(18)19)3-7(14)15/h4-5,10-11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5-/m0/s1

InChIKey:

YMLMAINCBMGBCN-WHFBIAKZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C(CC(=O)O)C(C(=O)O)NS(=O)(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC[CH](N[S](=O)(=O)N[CH](CC(O)=O)C(O)=O)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid

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).