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BioLiP

PDB CCD ID: DJV
Number of entries in BioLiP: 2
Chemical formula: C22 H32 F2 N2 O3
InChI: InChI=1S/C22H32F2N2O3/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20-,21+,22-/m1/s1
InChIKey: MSAOCNJMXAZEEN-YUMYIRISSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C[C@H](CN2)OCC3CCCCC3)O
CACTVS 3.385CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OCC3CCCCC3
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2CC(CN2)OCC3CCCCC3)O
CACTVS 3.385CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3CCCCC3
ACDLabs 12.01O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(C2)OCC3CCCCC3)C
Name:N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
ChEMBL: CHEMBL4116622
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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