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BioLiP

PDB CCD ID: 28F
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O3 S
InChI: InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1
InChIKey: GVEJQEIIQCQRCC-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)c4cncnc4
CACTVS 3.385CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)c(cc2n1)c4cncnc4
CACTVS 3.385CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4
ACDLabs 12.01O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
OpenEye OEToolkits 1.7.6CCNC(=O)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
Name:1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
ZINC: ZINC000069063309
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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