BioLiP

PDB

BioLiP

PDB CCD ID:

01C

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	N[CH](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)C(C(F)(F)F)(F)F)N
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)CC(C(=O)C(C(F)(F)F)(F)F)N
CACTVS 3.370	N[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, Lydia 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).