BioLiP

PDB

BioLiP

PDB CCD ID:

3XR

Number of entries in BioLiP:

Chemical formula:

C8 H15 N2 O5

InChI:

InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/p+1/t4-,5-,6-,7+/m0/s1

InChIKey:

DQTKLICLJUKNCG-ZTYPAOSTSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](C[NH2+]1)C(=O)O)O)O
CACTVS 3.385	CC(=O)N[CH]1[NH2+]C[CH]([CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2	CC(=O)NC1C(C(C(C[NH2+]1)C(=O)O)O)O
ACDLabs 12.01	O=C(NC1[NH2+]CC(C(=O)O)C(O)C1O)C

Name:

(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium

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).