SEQ2FUN

BioLiP

PDB CCD ID: HW6
Number of entries in BioLiP: 2
Chemical formula: C22 H29 Cl F N3 O
InChI: InChI=1S/C22H29ClFN3O/c1-15-7-20(27-22(25)8-15)11-17-13-26-14-21(17)28-6-4-2-3-5-16-9-18(23)12-19(24)10-16/h7-10,12,17,21,26H,2-6,11,13-14H2,1H3,(H2,25,27)/t17-,21+/m1/s1
InChIKey: MZDDSPGKIFAODF-UTKZUKDTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cc(cc(c3)Cl)F
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cc(cc(c3)Cl)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1
ACDLabs 12.01Fc1cc(cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cc(F)cc(Cl)c3)c1
Name:6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095921089
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).