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BioLiP Library

PDB CCD ID: AGN
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N7 O13 P3
InChI: InChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1
InChIKey: KKDONOVTNFZJLO-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC
Name:PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER
ChEMBL: CHEMBL430399
ZINC: ZINC000038351657
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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