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BioLiP

PDB CCD ID: 09Z
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O S
InChI: InChI=1S/C12H14N4OS/c1-7(2)15-12-16-11(13)10(18-12)9(17)8-4-3-5-14-6-8/h3-7H,13H2,1-2H3,(H,15,16)
InChIKey: PDIHMNDWUQWWNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N
CACTVS 3.370CC(C)Nc1sc(c(N)n1)C(=O)c2cccnc2
ACDLabs 12.01O=C(c1sc(nc1N)NC(C)C)c2cccnc2
Name:[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
ChEMBL: CHEMBL2377831
ZINC: ZINC000095921014
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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