Chemical Components in the PDB

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XHA : Summary

Code

XHA

One-letter code

X

Molecule name

2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide

Formula

C18 H25 F3 N2 O4

Formal charge

0

Molecular weight

390.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CNC(=O)CC1C(C(C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O
Canonical SMILES CACTVS 3.385 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc(c2)C(F)(F)F)CO)O)O

IUPAC InChI

InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1

IUPAC InChI key

CCWQIKVWFWMBMG-TXCZRRACSA-N
XHA

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-28

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned