BioLiP

PDB

BioLiP

PDB CCD ID:

A1A13

Number of entries in BioLiP:

Chemical formula:

C19 H17 Br N O4 P

InChI:

InChI=1S/C19H17BrNO4P/c20-16-8-9-17-15(13-26(23,24)25)11-19(22)21(18(17)12-16)10-4-7-14-5-2-1-3-6-14/h1-6,8-12H,7,13H2,(H2,23,24,25)/b10-4-

InChIKey:

DMPGYOUGLIOHKL-WMZJFQQLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C/C=C\N2c3cc(ccc3C(=CC2=O)CP(=O)(O)O)Br
CACTVS 3.385	O[P](O)(=O)CC1=CC(=O)N(\C=C/Cc2ccccc2)c3cc(Br)ccc13
CACTVS 3.385	O[P](O)(=O)CC1=CC(=O)N(C=CCc2ccccc2)c3cc(Br)ccc13
ACDLabs 12.01	O=P(O)(O)CC1=CC(=O)N(/C=C\Cc2ccccc2)c2cc(Br)ccc21
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC=CN2c3cc(ccc3C(=CC2=O)CP(=O)(O)O)Br

Name:

({7-bromo-2-oxo-1-[(1Z)-3-phenylprop-1-en-1-yl]-1,2-dihydroquinolin-4-yl}methyl)phosphonic 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).