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BioLiP

PDB CCD ID: D5N
Number of entries in BioLiP: 1
Chemical formula: C22 H29 F2 N3 O4
InChI: InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
InChIKey: KGOMDHWIUMATAD-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4)OC(F)F
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccnn2C[C@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F
CACTVS 3.385O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
CACTVS 3.385O[C@@H](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
Name:(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-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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