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BioLiP

PDB CCD ID: B6G
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N6 O8 P
InChI: InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1
InChIKey: PJUFCHCQTYUTMG-JDUCOKCXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)OP(=O)(O)OC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385CC(C)[C@H](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(C)[CH](N)C(=O)O[P](O)(=O)O[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate
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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