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BioLiP

PDB CCD ID: KNS
Number of entries in BioLiP: 4
Chemical formula: C23 H31 F2 N3 O
InChI: InChI=1S/C23H31F2N3O/c1-4-29-20-13-19(28(3)14-20)8-5-16-11-17(23(25)21(24)12-16)6-7-18-9-15(2)10-22(26)27-18/h9-12,19-20H,4-8,13-14H2,1-3H3,(H2,26,27)/t19-,20+/m0/s1
InChIKey: JJRCJHDDDMVMGM-VQTJNVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCO[C@@H]1C[C@@H](N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
OpenEye OEToolkits 2.0.6CCOC1CC(N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
CACTVS 3.385CCO[CH]1C[CH](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
CACTVS 3.385CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
ACDLabs 12.01c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC
Name:6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine
ChEMBL: CHEMBL4530822
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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