BioLiP

PDB

BioLiP

PDB CCD ID:

M5J

Number of entries in BioLiP:

Chemical formula:

C15 H20 F N O

InChI:

InChI=1S/C15H20FNO/c1-15(2,3)14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

InChIKey:

KAKAXRVKJWUSTC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F
CACTVS 3.385	CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2
ACDLabs 12.01	c2cc(cc(C1N(CCC1)C(C(C)(C)C)=O)c2)F
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)N1CCCC1c2cccc(c2)F
CACTVS 3.385	CC(C)(C)C(=O)N1CCC[CH]1c2cccc(F)c2

Name:

1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

ZINC:

ZINC000015671040

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).