BioLiP

PDB

BioLiP

PDB CCD ID:

WGA

Number of entries in BioLiP:

Chemical formula:

C11 H15 F N2 O

InChI:

InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1

InChIKey:

UEGVWHVSUHDHHI-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CN(C[C@H]1O)c2ncccc2F
ACDLabs 12.01	c2ccnc(N1CC(C(C)(C1)C)O)c2F
OpenEye OEToolkits 2.0.7	CC1(CN(CC1O)c2c(cccn2)F)C
OpenEye OEToolkits 2.0.7	CC1(CN(C[C@H]1O)c2c(cccn2)F)C
CACTVS 3.385	CC1(C)CN(C[CH]1O)c2ncccc2F

Name:

(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol

ZINC:

ZINC000279562157

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).