BioLiP

PDB

BioLiP

PDB CCD ID:

TB3

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br Cl N O3

InChI:

InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-

InChIKey:

ARCZKZYKNUNGNI-ARJAWSKDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O
CACTVS 3.385	OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
CACTVS 3.385	OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O

Name:

(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid

ZINC:

ZINC000031719620

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).