Structural Complex
Chemical ID: A1JJ0
IUPAC Name: 2-(4-(2-Methylpropoxy)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)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: C34 H52 N7 O18 P3 S2
Molecular weight: 1003.864
Hydrogen Bond Acceptor: 25
Hydrogen Bond Donor: 9
Rotatable Bonds: 37
Heavy Atoms: 64
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-methylpropoxy)phenyl]sulfanylpropanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H52N7O18P3S2/c1-19(2)14-54-21-6-8-22(9-7-21)64-20(3)33(46)63-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-56-62(52,53)59-61(50,51)55-15-23-27(58-60(47,48)49)26(43)32(57-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t20-,23-,26-,27-,28+,32-/m1/s1
InChIKey InChI 1.06 NRMUIZZRODWDQW-NGSKWOHTSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)COc1ccc(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 CC(C)COc1ccc(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 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)OCC(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)COc1ccc(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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