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BioLiP

PDB CCD ID: D8V
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N3 O S
InChI: InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3
InChIKey: NZKQXJFLCYAWDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O
ACDLabs 12.01C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2
CACTVS 3.385CN(CC#C)Cc1scc(n1)C2(O)CCNCC2
Name:4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
ZINC: ZINC000225471406
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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