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BioLiP

PDB CCD ID: HW7
Number of entries in BioLiP: 2
Chemical formula: C21 H27 Cl F N3 O2
InChI: InChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1
InChIKey: AXHBVFDWXKWFTE-QRWLVFNGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCOc3cc(cc(c3)Cl)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc3cc(F)cc(Cl)c3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCOc3cc(cc(c3)Cl)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCOc3cc(F)cc(Cl)c3)c1
ACDLabs 12.01Fc3cc(OCCCCOC1C(CNC1)Cc2nc(N)cc(c2)C)cc(Cl)c3
Name:6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
ZINC: ZINC000095921093
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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