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BioLiP Library

PDB CCD ID: B46
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O2 S
InChI: InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
InChIKey: DJDJEDRAXXHMHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C
ACDLabs 10.04O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4
OpenEye OEToolkits 1.5.0C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4
Name:prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
ChEMBL: CHEMBL1088077
ZINC: ZINC000034391153
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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