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BioLiP

PDB CCD ID: MJ8
Number of entries in BioLiP: 1
Chemical formula: C24 H42 N9 O12 P S2
InChI: InChI=1S/C24H42N9O12PS2/c1-24(2,10-44-46(39,40)41)19(37)22(38)28-4-3-15(34)27-5-6-47-13(7-25)9-48(42,43)32-8-14-17(35)18(36)23(45-14)33-12-31-16-20(26)29-11-30-21(16)33/h11-14,17-19,23,32,35-37H,3-10,25H2,1-2H3,(H,27,34)(H,28,38)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1
InChIKey: AKPDLNPLPXRYTO-XGVFZYDCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)=O)CN
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
Name:5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
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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