Structure Database (LMSD)
Common Name
(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA
Systematic Name
5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxy-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms
- (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-coenzyme A
3D model of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YQHFBNOCNNLEAS-KIRRANMPSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-/t13-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
S(CCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)C(/C(=C/CC(=O)O)/S)=O
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
716.24
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
26
logP
2.20
Molar Refractivity
200.37
Admin
Created at
-
Updated at
19th Aug 2021