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
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
Other Databases
PubChem CID
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