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BioLiP

PDB CCD ID: ECI
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N10 O12 P2 S2
InChI: InChI=1S/C20H26N10O12P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)13(41-43(35,36)45)7(40-18)2-38-44(37,46)42-12-6(1-31)39-19(10(12)32)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,37,46)(H2,21,23,24)(H2,35,36,45)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-,44+/m1/s1
InChIKey: MLCQGAYMLYXJTJ-WEKBUWATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OC4C(OC(C4O)n5cnc6c5N=C(NC6=O)N)CO)S)OP(=O)(O)S)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5N=C(NC6=O)N)CO)S)OP(=O)(O)S)O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(S)=O)n5cnc6c(N)ncnc56)[CH]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(S)=O)n5cnc6c(N)ncnc56)[C@H]3O
ACDLabs 12.01NC1=Nc2c(ncn2C2OC(CO)C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3OP(=O)(O)S)C2O)C(=O)N1
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid
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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