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BioLiP

PDB CCD ID: A1AAF
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl N5 O4 S
InChI: InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10?,14?,15?,16?,20-/m0/s1
InChIKey: OXHKHNQYCDYUIU-LJARFEBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC
CACTVS 3.385CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5CC5(C(C4O)O)C(=O)OC
CACTVS 3.385CNc1nc(nc2n(cnc12)[CH]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C#Cc5sc(Cl)cc5
ACDLabs 12.01Clc1ccc(C#Cc2nc(NC)c3ncn(C4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1
Name:methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
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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