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BioLiP

PDB CCD ID: 01C
Number of entries in BioLiP: 0
Chemical formula: C13 H11 F5 N2 O
InChI: InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1
InChIKey: QYKXWMAKGPHAGR-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F
ACDLabs 12.01FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)C(C(F)(F)F)(F)F)N
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)C(C(F)(F)F)(F)F)N
CACTVS 3.370N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F
Name:(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
ZINC: ZINC000098207733
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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