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BioLiP

PDB CCD ID: ONM
Number of entries in BioLiP: 56
Chemical formula: C18 H23 N6 O15 P3
InChI: InChI=1S/C18H23N6O15P3/c1-20-9-5-3-2-4-8(9)17(27)37-13-10(6-35-41(31,32)39-42(33,34)38-40(28,29)30)36-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
InChIKey: DSPRYHPLXXUNHS-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
Name:3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
ChEMBL: CHEMBL403351
ZINC: ZINC000049792258
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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