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BioLiP

PDB CCD ID: YZV
Number of entries in BioLiP: 1
Chemical formula: C21 H29 F2 N5 O2
InChI: InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1
InChIKey: RHJPBVJRZZPQQD-JJNVXMGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C([C@H](/C=C/[C@H]2CC[C@@H](N2CCCCCCc3[nH]nnn3)O)O)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(C=CC2CCC(N2CCCCCCc3[nH]nnn3)O)O)(F)F
CACTVS 3.385O[CH]1CC[CH](C=C[CH](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3
CACTVS 3.385O[C@H]1CC[C@H](/C=C/[C@H](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3
ACDLabs 12.01FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1
Name:(2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
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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