BioLiP

PDB

BioLiP

PDB CCD ID:

5A7

Number of entries in BioLiP:

Chemical formula:

C23 H19 N2 O4 P

InChI:

InChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+

InChIKey:

YXNCZDLAUQFYPO-VAWYXSNFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)C=CP(=O)(O)O
CACTVS 3.385	CC(=O)Nc1cc2ccc(C=C[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
ACDLabs 12.01	O=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
CACTVS 3.385	CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2	CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)/C=C/P(=O)(O)O

Name:

{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid

ZINC:

ZINC000118079470

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).