BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFL

Number of entries in BioLiP:

Chemical formula:

C23 H21 F N4 O2 S

InChI:

InChI=1S/C23H21FN4O2S/c1-25-22-8-3-16(13-27-22)15-2-4-17(26-12-15)5-9-23-28-20-7-6-19(10-21(20)31-23)30-14-18(29)11-24/h2-10,12-13,18,29H,11,14H2,1H3,(H,25,27)/b9-5+/t18-/m0/s1

InChIKey:

XQKIHSWMPMZBNJ-YXOJNZSOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1ccc(cn1)c2ccc(nc2)C=Cc3nc4ccc(cc4s3)OCC(CF)O
CACTVS 3.385	CNc1ccc(cn1)c2ccc(C=Cc3sc4cc(OC[CH](O)CF)ccc4n3)nc2
CACTVS 3.385	CNc1ccc(cn1)c2ccc(\C=C\c3sc4cc(OC[C@@H](O)CF)ccc4n3)nc2
OpenEye OEToolkits 2.0.7	CNc1ccc(cn1)c2ccc(nc2)/C=C/c3nc4ccc(cc4s3)OC[C@H](CF)O

Name:

(2~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

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).