BioLiP

PDB

BioLiP

PDB CCD ID:

0RY

Number of entries in BioLiP:

Chemical formula:

C11 H10 N2 O4

InChI:

InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4-

InChIKey:

GNFSYBNDPOBXLJ-PLNGDYQASA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1
ACDLabs 12.01	O=C(Nc1cc(ccc1)C(=O)N)/C=C\C(=O)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)/C=C\C(=O)O)C(=O)N
CACTVS 3.370	NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)N

Name:

(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL2179989

ZINC:

ZINC000033286715

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).