BioLiP

PDB

BioLiP

PDB CCD ID:

R7S

Number of entries in BioLiP:

Chemical formula:

C21 H24 F N5 O2 S

InChI:

InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1

InChIKey:

SHENXRCDBJGWNU-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O
ACDLabs 12.01	CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
CACTVS 3.385	CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
CACTVS 3.385	CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
OpenEye OEToolkits 2.0.7	CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O

Name:

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

ChEMBL:

CHEMBL4642013

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).