BioLiP

PDB

BioLiP

PDB CCD ID:

ESB

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O4

InChI:

InChI=1S/C11H14N2O4/c1-2-13-8-4-6(3-7(12)11(16)17)9(14)5-10(8)15/h4-5,7,15H,2-3,12H2,1H3,(H,16,17)/b13-8+/t7-/m0/s1

InChIKey:

SLIKWDKENRTLAW-AXGKHFFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN=C1C=C(C(=O)C=C1O)CC(C(=O)O)N
CACTVS 3.341	CCN=C1C=C(C[CH](N)C(O)=O)C(=O)C=C1O
OpenEye OEToolkits 1.5.0	CC/N=C/1\C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N
CACTVS 3.341	CCN=C1C=C(C[C@H](N)C(O)=O)C(=O)C=C1O
ACDLabs 10.04	O=C1C=C(O)/C(=N/CC)C=C1CC(C(=O)O)N

Name:

3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE

ZINC:

ZINC000058638427

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).