BioLiP

PDB

BioLiP

PDB CCD ID:

WAM

Number of entries in BioLiP:

Chemical formula:

C20 H19 N2 O3

InChI:

InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1

InChIKey:

VIXQOJJAMXIXBH-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N
CACTVS 3.385	COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C
CACTVS 3.385	COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C
OpenEye OEToolkits 2.0.7	C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N
ACDLabs 12.01	C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O

Name:

2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide

ZINC:

ZINC000004900198

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).