BioLiP

PDB

BioLiP

PDB CCD ID:

QNY

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O7

InChI:

InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1

InChIKey:

IXNIAZLULGXEOE-WISUUJSJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O
CACTVS 3.385	C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
ACDLabs 12.01	O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)(O)O

Name:

O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine

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).