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BioLiP

PDB CCD ID: NKH
Number of entries in BioLiP: 4
Chemical formula: C18 H15 Cl N2 O3
InChI: InChI=1S/C18H15ClN2O3/c1-23-15-10-14(16(24-2)9-13(15)19)21-18(22)12-7-3-5-11-6-4-8-20-17(11)12/h3-10H,1-2H3,(H,21,22)
InChIKey: ZOLFBMDMHYBSQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
OpenEye OEToolkits 1.9.2COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
CACTVS 3.385COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
Name:N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
ChEMBL: CHEMBL3988922
ZINC: ZINC000008231765
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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