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BioLiP

PDB CCD ID: HG8
Number of entries in BioLiP: 2
Chemical formula: C29 H38 N6 O2 S
InChI: InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
Name:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
ChEMBL: CHEMBL4449858
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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