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BioLiP

PDB CCD ID: 2NQ
Number of entries in BioLiP: 1
Chemical formula: C24 H20 Cl F N4 O3 S
InChI: InChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2
InChIKey: RTARVPHTCQRSDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3c(ccnc3cc4)N5CCOCC5
Name:N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
ChEMBL: CHEMBL1738719
ZINC: ZINC000066156936
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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