Structural Complex
Chemical ID: A1JJ2
IUPAC Name: 2-(4-Pentyloxyphenylthio)propanoyl-CoA
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCO[PH](=O)O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)CSc1ccccc1
InChI: InChI=1S/C27H36N6O9P2S2/c34-23(29-11-10-24(35)30-12-14-45-26(36)17-46-21-5-2-1-3-6-21)7-4-13-39-43(37)42-44(38)40-16-20-8-9-25(41-20)33-19-32-22-15-28-18-31-27(22)33/h1-3,5-6,15,18-20,25,43-44H,4,7-14,16-17H2,(H,29,34)(H,30,35)/t20-,25+/m0/s1
InChI Key: GURPFVYEZYHBPK-NBGIEHNGSA-N
Physiochemical Descriptor:
Formula: C35 H54 N7 O18 P3 S2
Molecular weight: 1017.891
Hydrogen Bond Acceptor: 25
Hydrogen Bond Donor: 9
Rotatable Bonds: 38
Heavy Atoms: 65
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{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~{R})-2-(4-pentoxyphenyl)sulfanylpropanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H54N7O18P3S2/c1-5-6-7-15-55-22-8-10-23(11-9-22)65-21(2)34(47)64-16-14-37-25(43)12-13-38-32(46)29(45)35(3,4)18-57-63(53,54)60-62(51,52)56-17-24-28(59-61(48,49)50)27(44)33(58-24)42-20-41-26-30(36)39-19-40-31(26)42/h8-11,19-21,24,27-29,33,44-45H,5-7,12-18H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t21-,24-,27-,28-,29+,33-/m1/s1
InChIKey InChI 1.06 RAFSCAJGNPCHPW-XQMLKHOESA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCOc1ccc(S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1
SMILES CACTVS 3.385 CCCCCOc1ccc(S[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCOc1ccc(cc1)S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O
SMILES OpenEye OEToolkits 2.0.7 CCCCCOc1ccc(cc1)SC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O
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