SEQ2FUN

BioLiP

PDB CCD ID: HW4
Number of entries in BioLiP: 2
Chemical formula: C22 H30 F N3 O
InChI: InChI=1S/C22H30FN3O/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/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m0/s1
InChIKey: AQTALODLFZOZJL-GHTZIAJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(F)c3)c1
ACDLabs 12.01Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCCCCc3cccc(F)c3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(c3)F
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCCCCc3cccc(c3)F
Name:6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095921096
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).