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BioLiP

PDB CCD ID: 08Z
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N5 O2 S
InChI: InChI=1S/C16H13N5O2S/c17-14-13(12(22)10-2-1-7-19-8-10)24-16(21-14)20-11-5-3-9(4-6-11)15(18)23/h1-8H,17H2,(H2,18,23)(H,20,21)
InChIKey: LWEUMOYBSFDLPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)N)N
CACTVS 3.370NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)c3cccnc3)cc1
Name:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
ChEMBL: CHEMBL2377865
ZINC: ZINC000095920775
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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