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BioLiP

PDB CCD ID: EML
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O S
InChI: InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKey: RHGZQGXELRMGES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
OpenEye OEToolkits 1.7.0CCN(Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
ACDLabs 12.01n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C
CACTVS 3.370CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO
Name:2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol;
SCH 1473759
ChEMBL: CHEMBL1232515
ZINC: ZINC000058660958
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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