Structural Complex
Chemical ID: A1JJX
IUPAC Name: 2-(4-(3-Methoxybenzyloxy)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(OCc2ccccc2)cc1
InChI: InChI=1S/C34H42N6O10P2S2/c41-30(7-4-17-47-51(44)50-52(45)48-21-27-10-13-32(49-27)40-24-39-29-19-35-23-38-34(29)40)36-15-14-31(42)37-16-18-53-33(43)22-54-28-11-8-26(9-12-28)46-20-25-5-2-1-3-6-25/h1-3,5-6,8-9,11-12,19,23-24,27,32,51-52H,4,7,10,13-18,20-22H2,(H,36,41)(H,37,42)/t27-,32+/m0/s1
InChI Key: KLLBDNDVJVRJDY-QVWWMRLHSA-N
Physiochemical Descriptor:
Formula: C38 H52 N7 O19 P3 S2
Molecular weight: 1067.906
Hydrogen Bond Acceptor: 26
Hydrogen Bond Donor: 9
Rotatable Bonds: 37
Heavy Atoms: 69
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-[(3-methoxyphenyl)methoxy]phenyl]sulfanylpropanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C38H52N7O19P3S2/c1-22(69-26-10-8-24(9-11-26)59-17-23-6-5-7-25(16-23)58-4)37(50)68-15-14-40-28(46)12-13-41-35(49)32(48)38(2,3)19-61-67(56,57)64-66(54,55)60-18-27-31(63-65(51,52)53)30(47)36(62-27)45-21-44-29-33(39)42-20-43-34(29)45/h5-11,16,20-22,27,30-32,36,47-48H,12-15,17-19H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t22-,27-,30-,31-,32+,36-/m1/s1
InChIKey InChI 1.06 LSVHIKVGQUEGEB-IRGRYGCCSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cccc(COc2ccc(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]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)cc2)c1
SMILES CACTVS 3.385 COc1cccc(COc2ccc(S[CH](C)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)cc2)c1
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)OCc5cccc(c5)OC
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)OCc5cccc(c5)OC
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