BioLiP

PDB

BioLiP

PDB CCD ID:

MY2

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O6

InChI:

InChI=1S/C13H16N2O6/c14-15(7-12(18)19)11(17)6-10(16)13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8,14H2,(H,18,19)/t10-/m0/s1

InChIKey:

VKMHPJLHWKEYJZ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(=O)[C@H](CC(=O)N(CC(=O)O)N)O
ACDLabs 10.04	O=C(O)CN(N)C(=O)CC(O)C(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(=O)C(CC(=O)N(CC(=O)O)N)O
CACTVS 3.341	NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc1ccccc1

Name:

{1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID

ZINC:

ZINC000058638796

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).