ISDA: 9RZ7

A1JJ4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJ4

IUPAC Name: 2-(3-(2-(3-Trifluoromethylphenyl)ethoxy)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)CSc1cccc(OCCc2ccccc2)c1

InChI: InChI=1S/C35H44N6O10P2S2/c42-31(10-5-17-48-52(45)51-53(46)49-22-28-11-12-33(50-28)41-25-40-30-21-36-24-39-35(30)41)37-15-13-32(43)38-16-19-54-34(44)23-55-29-9-4-8-27(20-29)47-18-14-26-6-2-1-3-7-26/h1-4,6-9,20-21,24-25,28,33,52-53H,5,10-19,22-23H2,(H,37,42)(H,38,43)/t28-,33-/m1/s1

InChI Key: JLKIWCMIZUEONN-LHXZUMEBSA-N

Physiochemical Descriptor:

Formula: C39 H51 F3 N7 O18 P3 S2

Molecular weight: 1119.905

Hydrogen Bond Acceptor: 25

Hydrogen Bond Donor: 9

Rotatable Bonds: 36

Heavy Atoms: 72

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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-[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylpropanethioate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C39H51F3N7O18P3S2/c1-22(72-26-9-5-8-25(17-26)62-14-11-23-6-4-7-24(16-23)39(40,41)42)37(54)71-15-13-44-28(50)10-12-45-35(53)32(52)38(2,3)19-64-70(60,61)67-69(58,59)63-18-27-31(66-68(55,56)57)30(51)36(65-27)49-21-48-29-33(43)46-20-47-34(29)49/h4-9,16-17,20-22,27,30-32,36,51-52H,10-15,18-19H2,1-3H3,(H,44,50)(H,45,53)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t22-,27+,30-,31-,32+,36-/m1/s1
InChIKey	InChI	1.06	HFKRXRJDRGXVNM-MOFGHCPVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Sc1cccc(OCCc2cccc(c2)C(F)(F)F)c1)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](Sc1cccc(OCCc2cccc(c2)C(F)(F)F)c1)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)Sc4cccc(c4)OCCc5cccc(c5)C(F)(F)F
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)Sc4cccc(c4)OCCc5cccc(c5)C(F)(F)F

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