BioLiP

PDB

BioLiP

PDB CCD ID:

AXZ

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O5 S

InChI:

InChI=1S/C11H18N2O5S/c12-6-5-8-1-3-9(4-2-8)19(17,18)13-10(7-14)11(15)16/h1-4,10,13-14,17-18H,5-7,12H2,(H,15,16)/t10-/m0/s1

InChIKey:

SQBHFIANGBPIBX-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O
CACTVS 3.385	NCCc1ccc(cc1)[S](O)(O)N[CH](CO)C(O)=O
ACDLabs 12.01	O=C(O)C(NS(O)(O)c1ccc(cc1)CCN)CO
CACTVS 3.385	NCCc1ccc(cc1)[S](O)(O)N[C@@H](CO)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCN)S(N[C@@H](CO)C(=O)O)(O)O

Name:

2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid

ZINC:

ZINC000103532900

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).