BioLiP

PDB

BioLiP

PDB CCD ID:

KYF

Number of entries in BioLiP:

Chemical formula:

C20 H24 F N3 O2 S

InChI:

InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1

InChIKey:

YFHRCLAKZBDRHN-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4CCC3CC4
CACTVS 3.385	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4
ACDLabs 12.01	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
CACTVS 3.385	CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4

Name:

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

ChEMBL:

CHEMBL4297611

DrugBank:

DB14966

ZINC:

ZINC000202143443

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).