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BioLiP

PDB CCD ID: BQQ
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N6 O2 S
InChI: InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1
InChIKey: CTUFUQNJXFRTNL-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
CACTVS 3.385CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)[C@@H]2CNCCN2)c3cc(cnc3)N
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N
Name:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
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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