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BioLiP Library

PDB CCD ID: 7BV
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N3 O2 S2
InChI: InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
InChIKey: GRFYBXURSQOJAN-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=N[C@H](CS4)C(=O)O
CACTVS 3.385OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=NC(CS4)C(=O)O
CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
Name:(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
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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