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BioLiP

PDB CCD ID: XEB
Number of entries in BioLiP: 12
Chemical formula: C18 H18 Cl N3 O
InChI: InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)
InChIKey: SVDORCPNIHFYFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCc1cc(ccc1Cl)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl
Name:7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBL: CHEMBL3736597
ZINC: ZINC000263621060
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)(download the PDF file).
  • 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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