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BioLiP

PDB CCD ID: Q1V
Number of entries in BioLiP: 0
Chemical formula: C21 H26 N13 O12 P2
InChI: InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1
InChIKey: ZVPUVGSJWNSRDP-QIHYXNHISA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N=C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6N=C(NC7=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67)N)[CH]3O
OpenEye OEToolkits 2.0.7c1c[n+](c(n1P(=O)(O)O[C@H]2CO[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O)(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@H]3O
ACDLabs 12.01OP([n+]4c(n(P(O)(OC1COC(C1O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C(C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O
Name:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
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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