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BioLiP

PDB CCD ID: R7S
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O
ACDLabs 12.01CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
CACTVS 3.385CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
CACTVS 3.385CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
OpenEye OEToolkits 2.0.7CC(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, Peter L 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).

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