SEQ2FUN

BioLiP

PDB CCD ID: A1JCA
Number of entries in BioLiP: 7
Chemical formula: C25 H42 N7 O19 P3 S
InChI: InChI=1S/C25H42N7O19P3S/c1-24(2,18(36)21(37)28-5-4-14(34)27-6-7-55-23(38)25(3,39)9-33)10-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(35)22(49-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,33,35-36,39H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,16-,17-,18+,22-,25+/m1/s1
InChIKey: ZUNPIMQDZAVEDO-FOXNSAMMSA-N
SMILES:
SoftwareSMILES
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)NCCSC(=O)[C](C)(O)CO
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)NCCSC(=O)C(C)(CO)O)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)NCCSC(=O)[C@@](C)(O)CO
OpenEye OEToolkits 2.0.7C[C@](CO)(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
Name:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-methyl-2,3-bis(oxidanyl)propanethioate
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).