BioLiP

PDB

BioLiP

PDB CCD ID:

AKF

Number of entries in BioLiP:

Chemical formula:

C20 H24 F N3 O3 S

InChI:

InChI=1S/C20H24FN3O3S/c1-20(2,23-19(26)27-16-10-24-7-5-12(16)6-8-24)17-11-28-18(22-17)13-3-4-14(21)15(25)9-13/h3-4,9,11-12,16,25H,5-8,10H2,1-2H3,(H,23,26)/t16-/m1/s1

InChIKey:

LRJXHGILPIXDQG-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
ACDLabs 12.01	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1cc(O)c(F)cc1
CACTVS 3.385	CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
OpenEye OEToolkits 2.0.7	CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)OC3CN4CCC3CC4
OpenEye OEToolkits 2.0.7	CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)O[C@@H]3CN4CCC3CC4

Name:

(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

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).