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BioLiP

PDB CCD ID: MI0
Number of entries in BioLiP: 0
Chemical formula: C12 H22 F2 N2 O2
InChI: InChI=1S/C12H22F2N2O2/c1-16-11(18)12(13,14)10(17)9(15)7-8-5-3-2-4-6-8/h8-10,17H,2-7,15H2,1H3,(H,16,18)/t9-,10+/m0/s1
InChIKey: ZJXKKRMJDAUFQJ-VHSXEESVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F
OpenEye OEToolkits 1.7.0CNC(=O)C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F
ACDLabs 12.01O=C(NC)C(F)(F)C(O)C(N)CC1CCCCC1
CACTVS 3.370CNC(=O)C(F)(F)[CH](O)[CH](N)CC1CCCCC1
CACTVS 3.370CNC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
Name:(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide
ZINC: ZINC000034163497
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)(download the PDF file).
  • 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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