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BioLiP

PDB CCD ID: WAM
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N
CACTVS 3.385COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C
CACTVS 3.385COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N
ACDLabs 12.01C[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, Peter L 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).

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