Structural Complex
Chemical ID: A1JJY
IUPAC Name: 2-(4-(2-Phenylethoxy)phenylthiol)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)CSc1ccc(OCCc2ccccc2)cc1
InChI: InChI=1S/C35H44N6O10P2S2/c42-31(7-4-18-48-52(45)51-53(46)49-22-28-10-13-33(50-28)41-25-40-30-21-36-24-39-35(30)41)37-16-14-32(43)38-17-20-54-34(44)23-55-29-11-8-27(9-12-29)47-19-15-26-5-2-1-3-6-26/h1-3,5-6,8-9,11-12,21,24-25,28,33,52-53H,4,7,10,13-20,22-23H2,(H,37,42)(H,38,43)/t28-,33+/m0/s1
InChI Key: FJQYZDLASOLGFV-QPQHGXMVSA-N
Physiochemical Descriptor:
Formula: C38 H52 N7 O18 P3 S2
Molecular weight: 1051.907
Hydrogen Bond Acceptor: 25
Hydrogen Bond Donor: 9
Rotatable Bonds: 36
Heavy Atoms: 68
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-(2-phenylethoxy)phenyl]sulfanylpropanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C38H52N7O18P3S2/c1-23(68-26-11-9-25(10-12-26)58-17-14-24-7-5-4-6-8-24)37(50)67-18-16-40-28(46)13-15-41-35(49)32(48)38(2,3)20-60-66(56,57)63-65(54,55)59-19-27-31(62-64(51,52)53)30(47)36(61-27)45-22-44-29-33(39)42-21-43-34(29)45/h4-12,21-23,27,30-32,36,47-48H,13-20H2,1-3H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t23-,27-,30-,31-,32+,36-/m1/s1
InChIKey InChI 1.06 RYPJCXSQNCGCEY-JUIOOPGCSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](Sc1ccc(OCCc2ccccc2)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45
SMILES CACTVS 3.385 C[CH](Sc1ccc(OCCc2ccccc2)cc1)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](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)Sc4ccc(cc4)OCCc5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)Sc4ccc(cc4)OCCc5ccccc5
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