EE1

(3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid

Created: 2018-01-02
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count10
Bond Count96
Aromatic Bond Count10
2D diagram of EE1
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Chemical Component Summary

Name(3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid
SynonymsNADPH with ketoglutarate adduct
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid
FormulaC26 H34 N7 O22 P3
Molecular Weight889.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)C1=CN(C=C[CH]1[CH](CC(O)=O)C(=O)C(O)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N)C(CC(=O)O)C(=O)C(=O)O)O)O)O)OP(=O)(O)O)N
Canonical SMILESCACTVS3.385 NC(=O)C1=CN(C=C[C@H]1[C@H](CC(O)=O)C(=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=C5)C(=O)N)[C@H](CC(=O)O)C(=O)C(=O)O)O)O)O)OP(=O)(O)O)N
InChIInChI1.03 InChI=1S/C26H34N7O22P3/c27-21-15-23(30-7-29-21)33(8-31-15)25-20(54-56(43,44)45)18(38)13(53-25)6-51-58(48,49)55-57(46,47)50-5-12-17(37)19(39)24(52-12)32-2-1-9(11(4-32)22(28)40)10(3-14(34)35)16(36)26(41)42/h1-2,4,7-10,12-13,17-20,24-25,37-39H,3,5-6H2,(H2,28,40)(H,34,35)(H,41,42)(H,46,47)(H,48,49)(H2,27,29,30)(H2,43,44,45)/t9-,10-,12+,13+,17+,18+,19+,20+,24+,25+/m0/s1
InChIKeyInChI1.03 WSGZIHXYYXDDDT-PJNAXEGASA-N

Related Resource References

Resource NameReference
PubChem 137349247