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BioLiP Library

PDB CCD ID: 9YS
Number of entries in BioLiP: 2
Chemical formula: C23 H23 N5 O2 S
InChI: InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
InChIKey: MPNICXIXNBEDOD-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc4ccccc4
ACDLabs 12.01C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4
OpenEye OEToolkits 2.0.6CNC(=O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)scn4
OpenEye OEToolkits 2.0.6CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)CO)Nc3ccc4c(c3)scn4
Name:6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
ChEMBL: CHEMBL4079743
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)(download the PDF file).
  • 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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