BioLiP

PDB

BioLiP

PDB CCD ID:

Y6C

Number of entries in BioLiP:

Chemical formula:

C16 H11 N3 O3

InChI:

InChI=1S/C16H11N3O3/c20-13(5-6-14(21)22)19-12-9-10-3-1-7-17-15(10)16-11(12)4-2-8-18-16/h1-9H,(H,19,20)(H,21,22)/b6-5-

InChIKey:

TVPGTODVJPAAAB-WAYWQWQTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)\C=C/C(=O)Nc1cc2cccnc2c3ncccc13
CACTVS 3.385	OC(=O)C=CC(=O)Nc1cc2cccnc2c3ncccc13
OpenEye OEToolkits 2.0.7	c1cc2cc(c3cccnc3c2nc1)NC(=O)C=CC(=O)O

Name:

4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid

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).