SEQ2FUN

BioLiP

PDB CCD ID: H5W
Number of entries in BioLiP: 2
Chemical formula: C21 H26 F N3 O
InChI: InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1
InChIKey: GKGVFZUGOXZFKN-YUOLOVIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC/C=C/c3cccc(c3)F
ACDLabs 12.01Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCC\C=C\c3cccc(F)c3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCC=Cc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC=Cc3cccc(F)c3)c1
Name:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095921088
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).