SEQ2FUN

BioLiP

PDB CCD ID: A1AT8
Number of entries in BioLiP: 1
Chemical formula: C30 H43 N8 O18 P3
InChI: InChI=1S/C30H43N8O18P3/c1-30(2,25(43)28(44)34-9-8-20(40)32-10-11-33-21(41)12-18(39)17-6-4-3-5-7-17)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-37-22-26(31)35-15-36-27(22)38/h3-7,15-16,19,23-25,29,42-43H,8-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,44)(H,48,49)(H,50,51)(H2,31,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
InChIKey: DMKCDUQHKCJISD-FUEUKBNZSA-N
SMILES:
SoftwareSMILES
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)CC(=O)c4ccccc4
ACDLabs 12.01O=C(CC(=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
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)CC(=O)c4ccccc4)O
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)CC(=O)c4ccccc4)O
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)CC(=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-(3-oxo-3-phenylpropanamido)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).