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BioLiP

PDB CCD ID: 31M
Number of entries in BioLiP: 0
Chemical formula: C24 H33 N8 O8 P S
InChI: InChI=1S/C24H33N8O8PS/c1-42-8-7-14(25)22(34)30-15(9-13-5-3-2-4-6-13)23(35)31-17-16(10-39-41(36,37)38)40-24(19(17)33)32-12-29-18-20(26)27-11-28-21(18)32/h2-6,11-12,14-17,19,24,33H,7-10,25H2,1H3,(H,30,34)(H,31,35)(H2,26,27,28)(H2,36,37,38)/t14-,15-,16+,17+,19+,24+/m0/s1
InChIKey: DNXAWIQQLHCDHP-FWHNRVPHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSCC[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.6CSCCC(C(=O)NC(Cc1ccccc1)C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
OpenEye OEToolkits 1.7.6CSCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
CACTVS 3.385CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
ACDLabs 12.01O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(NC(=O)C(N)CCSC)Cc3ccccc3
Name:3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate)
ZINC: ZINC000098208373
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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