SEQ2FUN

BioLiP

PDB CCD ID: A1AUA
Number of entries in BioLiP: 2
Chemical formula: C32 H47 N8 O18 P3
InChI: InChI=1S/C32H47N8O18P3/c1-32(2,27(45)30(46)36-12-11-23(43)35-14-13-34-22(42)10-6-9-20(41)19-7-4-3-5-8-19)16-55-61(52,53)58-60(50,51)54-15-21-26(57-59(47,48)49)25(44)31(56-21)40-18-39-24-28(33)37-17-38-29(24)40/h3-5,7-8,17-18,21,25-27,31,44-45H,6,9-16H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/t21-,25-,26-,27+,31-/m1/s1
InChIKey: FIXBYTPINLXHIZ-GRBGHKMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4)O
ACDLabs 12.01O=C(CCCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)c1ccccc1
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).