BioLiP

PDB

BioLiP

PDB CCD ID:

O0G

Number of entries in BioLiP:

Chemical formula:

C8 H10 Cl F N2 O

InChI:

InChI=1S/C8H10ClFN2O/c1-5(4-13)12-8-7(10)2-6(9)3-11-8/h2-3,5,13H,4H2,1H3,(H,11,12)/t5-/m0/s1

InChIKey:

FDEYPUQCROENJQ-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CO)Nc1c(cc(cn1)Cl)F
OpenEye OEToolkits 2.0.6	C[C@@H](CO)Nc1c(cc(cn1)Cl)F
CACTVS 3.385	C[CH](CO)Nc1ncc(Cl)cc1F
CACTVS 3.385	C[C@@H](CO)Nc1ncc(Cl)cc1F
ACDLabs 12.01	n1c(c(cc(c1)Cl)F)NC(C)CO

Name:

(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol

ZINC:

ZINC000086710270

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).