BioLiP

PDB

BioLiP

PDB CCD ID:

JGB

Number of entries in BioLiP:

Chemical formula:

C10 H8 N2 O3

InChI:

InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+

InChIKey:

USOXQZNJFMKTKJ-XVNBXDOJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N
CACTVS 3.385	NC(=O)C(=Cc1ccc(O)c(O)c1)C#N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C(C#N)C(=O)N)O)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C(\C#N)/C(=O)N)O)O

Name:

(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide

ChEMBL:

CHEMBL296407

ZINC:

ZINC000000015333

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).