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BioLiP Library

PDB CCD ID: B47
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O3 S
InChI: InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)
InChIKey: GFUMDRBVYNGSBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
CACTVS 3.341COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(CC4)O
Name:methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
ChEMBL: CHEMBL1094382
ZINC: ZINC000049112450
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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