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BioLiP

PDB CCD ID: HW5
Number of entries in BioLiP: 2
Chemical formula: C22 H28 F N3 O
InChI: InChI=1S/C22H28FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h3,5-8,10-12,18,21,25H,2,4,9,13-15H2,1H3,(H2,24,26)/b6-3+/t18-,21+/m0/s1
InChIKey: GPCIKCOFIVHWEN-KAMCARKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCCC=Cc3cccc(c3)F
ACDLabs 12.01Fc1cccc(c1)\C=C\CCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCC=Cc3cccc(F)c3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCC=Cc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCC\C=C\c3cccc(F)c3)c1
Name:6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095921095
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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