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BioLiP

PDB CCD ID: JEI
Number of entries in BioLiP: 8
Chemical formula: C15 H24 N6 O9 P2
InChI: InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10+/m1/s1
InChIKey: APDUDHYPFAMPGN-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O
ACDLabs 12.01O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O
Name:(3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic 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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