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BioLiP Library

PDB CCD ID: 8AG
Number of entries in BioLiP: 0
Chemical formula: C26 H27 N6 O8 P
InChI: InChI=1S/C26H27N6O8P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(40-21)12-39-41(36,37)38/h2-10,19-21,26,28,34H,11-12H2,1H3,(H2,36,37,38)(H3,27,29,30,35)/t19-,20+,21+,26+/m0/s1
InChIKey: OCECNASCCDEYBO-GQNXPXPTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)N=C(NC5=O)N
CACTVS 3.352CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O)N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4
OpenEye OEToolkits 1.6.1CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4C6CC(C(O6)COP(=O)(O)O)O)N=C(NC5=O)N
CACTVS 3.352CC(=O)N([CH]1NC2=C(N=C(N)NC2=O)N1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4
ACDLabs 10.04O=C(N(c3cc2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N5)C6OC(C(O)C6)COP(=O)(O)O)C
Name:8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
ZINC: ZINC000058638387
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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