CAS 117380-98-0 | Coenzyme A, S-(4-chlorobenzoate) | CAS Number 117380-98-0

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117380-98-0 | Coenzyme A, S-(4-chlorobenzoate)

CAS No: 117380-98-0 Catalog No: AG000E72 MDL No:

Product Description

Catalog Number:

AG000E72

Chemical Name:

Coenzyme A, S-(4-chlorobenzoate)

CAS Number:

117380-98-0

Molecular Formula:

C28H39ClN7O17P3S

Molecular Weight:

906.0852

IUPAC Name:

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-chlorobenzenecarbothioate

InChI:

InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

InChI Key:

DEPSOKCZMQPCBI-TYHXJLICSA-N

SMILES:

O=C(NCCSC(=O)c1ccc(cc1)Cl)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Properties

Complexity:

1550

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

905.102g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

906.083g/mol

Monoisotopic Mass:

905.102g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

389A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3.4

Literature

Title	Journal
QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics.	Journal of the American Chemical Society 20041027
The strength of dehalogenase-substrate hydrogen bonding correlates with the rate of Meisenheimer intermediate formation.	Biochemistry 20030812
Raman evidence for Meisenheimer complex formation in the hydrolysis reactions of 4-fluorobenzoyl- and 4-nitrobenzoyl-coenzyme A catalyzed by 4-chlorobenzoyl-coenzyme A dehalogenase.	Biochemistry 20020611
Role of active site binding interactions in 4-chlorobenzoyl-coenzyme A dehalogenase catalysis.	Biochemistry 20011225
Histidine 90 function in 4-chlorobenzoyl-coenzyme a dehalogenase catalysis.	Biochemistry 20011113