BioLiP

PDB

BioLiP

PDB CCD ID:

XL2

Number of entries in BioLiP:

Chemical formula:

C18 H19 F N4 O S

InChI:

InChI=1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/t10-/m1/s1

InChIKey:

ZZNKSJOSXHEVOQ-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C)C)N
CACTVS 3.385	C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6	CC(c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
CACTVS 3.385	C[CH](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6	C[C@H](c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C

Name:

2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide

ZINC:

ZINC000230570438

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).