Structural Complex
Chemical ID: WC8
IUPAC Name: 2-CN-benzoyl coenzyme A
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)c1ccccc1
InChI: InChI=1S/C26H34N6O9P2S/c33-22(28-11-10-23(34)29-12-14-44-26(35)19-5-2-1-3-6-19)7-4-13-38-42(36)41-43(37)39-16-20-8-9-24(40-20)32-18-31-21-15-27-17-30-25(21)32/h1-3,5-6,15,17-18,20,24,42-43H,4,7-14,16H2,(H,28,33)(H,29,34)/t20-,24+/m0/s1
InChI Key: IANJLOJYXIPKEH-GBXCKJPGSA-N
Physiochemical Descriptor:
Formula: C29 H39 N8 O17 P3 S
Molecular weight: 896.650
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 9
Rotatable Bonds: 29
Heavy Atoms: 58
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},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-cyanobenzenecarbothioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H39N8O17P3S/c1-29(2,23(40)26(41)33-8-7-19(38)32-9-10-58-28(42)17-6-4-3-5-16(17)11-30)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(31)34-14-35-25(20)37/h3-6,14-15,18,21-23,27,39-40H,7-10,12-13H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18-,21-,22+,23+,27-/m1/s1
InChIKey InChI 1.06 MIPLNNKTEVNXDG-LRGQMUBBSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N
SMILES CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N)O
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