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BioLiP

PDB CCD ID: AD6
Number of entries in BioLiP: 2
Chemical formula: C11 H10 Br N3 O S
InChI: InChI=1S/C11H10BrN3OS/c1-13-10(16)7-2-4-8(5-3-7)15-11-14-6-9(12)17-11/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKey: IMMYNZJEOGNQTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br
CACTVS 3.341CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1
ACDLabs 10.04O=C(NC)c2ccc(Nc1ncc(Br)s1)cc2
Name:4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
ZINC: ZINC000016052606
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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