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BioLiP Library

PDB CCD ID: A1H20
Number of entries in BioLiP: 3
Chemical formula: C19 H29 N7 O16 P2
InChI: InChI=1S/C19H29N7O16P2/c20-6(19(32)33)1-9(27)25-17-13(30)11(28)7(40-17)2-38-43(34,35)42-44(36,37)39-3-8-12(29)14(31)18(41-8)26-5-24-10-15(21)22-4-23-16(10)26/h4-8,11-14,17-18,28-31H,1-3,20H2,(H,25,27)(H,32,33)(H,34,35)(H,36,37)(H2,21,22,23)
InChIKey: IIHQVAIQZCEYCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(=O)N[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O)C(O)=O
CACTVS 3.385N[C@H](CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=O)CC(C(=O)O)N)O)O)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=O)C[C@@H](C(=O)O)N)O)O)O)O)N
Name:(2~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic 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)(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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