BioLiP

PDB

BioLiP

PDB CCD ID:

ZRH

Number of entries in BioLiP:

Chemical formula:

C17 H16 F N3 O2

InChI:

InChI=1S/C17H16FN3O2/c1-11(10-23-13-5-3-2-4-6-13)17(22)21-15-9-12(18)7-8-14(15)16(19)20-21/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m0/s1

InChIKey:

UFEKXWZXPIHHKC-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](COc1ccccc1)C(=O)n2c3cc(ccc3c(n2)N)F
CACTVS 3.385	C[CH](COc1ccccc1)C(=O)n2nc(N)c3ccc(F)cc23
ACDLabs 12.01	CC(COc1ccccc1)C(=O)n1nc(N)c2ccc(F)cc21
OpenEye OEToolkits 2.0.7	CC(COc1ccccc1)C(=O)n2c3cc(ccc3c(n2)N)F
CACTVS 3.385	C[C@@H](COc1ccccc1)C(=O)n2nc(N)c3ccc(F)cc23

Name:

(2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one

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).