BioLiP

PDB

BioLiP

PDB CCD ID:

AQQ

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O4

InChI:

InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1

InChIKey:

ZQKXJZFWRBQTIO-RITPCOANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
OpenEye OEToolkits 2.0.6	CC(C(=O)O)NC(CCCN)C(=O)O
CACTVS 3.385	C[CH](N[CH](CCCN)C(O)=O)C(O)=O
CACTVS 3.385	C[C@@H](N[C@@H](CCCN)C(O)=O)C(O)=O

Name:

(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid

ZINC:

ZINC000002522560

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).