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BioLiP

PDB CCD ID: OU7
Number of entries in BioLiP: 4
Chemical formula: C21 H20 N4 O S
InChI: InChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-11-17-10-24-12-27-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)
InChIKey: SHBUNLMNTXCFTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cncs4)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3
ACDLabs 12.01c21nc(N)cc(c1ccc(c2)c4ccc(OCc3cncs3)c(CN)c4)C
Name:7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBL: CHEMBL4534970
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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