BioLiP

PDB

BioLiP

PDB CCD ID:

CEM

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O5

InChI:

InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1

InChIKey:

DIQBZADGQQVQIO-WHFQOLMOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C=O)C(C(C(=O)O)NC=CC=O)O
CACTVS 3.341	O[CH](CC=O)[CH](NC=CC=O)C(O)=O
ACDLabs 10.04	O=CCC(O)C(N\C=C/C=O)C(=O)O
OpenEye OEToolkits 1.5.0	C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O
CACTVS 3.341	O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O

Name:

N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE

ZINC:

ZINC000033821247

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).