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BioLiP

PDB CCD ID: 28M
Number of entries in BioLiP: 2
Chemical formula: C25 H32 N4 O4 S
InChI: InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1
InChIKey: QFGZCAFYEYRDGG-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CCC(C3)CNS(=O)(=O)C)C4=CC=CNC4=O
CACTVS 3.385COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S](C)(=O)=O)C4
ACDLabs 12.01O=C1NC=CC=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C
CACTVS 3.385COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[CH](CN[S](C)(=O)=O)C4
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CC[C@@H](C3)CNS(=O)(=O)C)C4=CC=CNC4=O
Name:N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
ChEMBL: CHEMBL3121640
ZINC: ZINC000098208110
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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