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BioLiP

PDB CCD ID: 685
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O2 S
InChI: InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)Nc2nccc(n2)c3nc(c(s3)C(=O)N[C@@H](C)CO)C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)Nc2nccc(n2)c3nc(c(s3)C(=O)NC(C)CO)C)C
CACTVS 3.341C[CH](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2
CACTVS 3.341C[C@@H](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2
ACDLabs 10.04O=C(c1sc(nc1C)c2nc(ncc2)Nc3cc(cc(c3)C)C)NC(C)CO
Name:2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide;
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
ChEMBL: CHEMBL512172
DrugBank: DB07194
ZINC: ZINC000039194443
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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