EPE - Substance Summary (SID 585783)
  Table of Contents
 Data Source: 
Depositor: MMDBExternal ID: 31467.32
Depositor-Supplied Synonyms:
EPE
 Properties Computed from Structure:
| Molecular Weight | 238.30452 [g/mol] | | Molecular Formula | C8H18N2O4S | | XLogP3-AA | -4 | | H-Bond Donor | 2 | | H-Bond Acceptor | 6 | | Rotatable Bond Count | 5 | | Exact Mass | 238.098728 | | MonoIsotopic Mass | 238.098728 | | Topological Polar Surface Area | 81.1 | | Heavy Atom Count | 15 | | Formal Charge | 0 | | Complexity | 267 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
Canonical SMILES: C1CN(CCN1CCO)CCS(=O)(=O)O
InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2, (H,12,13,14)
InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
Substance Information:
Depositor-Supplied Comments:
PDB Accession Code 1XX1
Structural Basis For Ion-Coordination And The Catalytic Mechanism Of Sphingomyelinases D
Hydrolase
Structural Basis For Ion-Coordination And The Catalytic Mechanism Of Sphingomyelinases D Structure, Quick Cryo-Soaking, Activity, Smase D Mol_id: 1; Molecule: Sphingomyelinase I; Chain: A, B, C, D; Synonym: Smase I; Ec: 3.1.4.41; Engineered: Yes
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| Compound ID | 23831 |
| | Molecular Weight | 238.30452 [g/mol] |
| | Molecular Formula | C8H18N2O4S |
| | XLogP3-AA | -4 |
| | H-Bond Donor | 2 |
| | H-Bond Acceptor | 6 |
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