Chemical Components in the PDB

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E9V : Summary

Code

E9V

One-letter code

H

Molecule name

N-methyl-L-histidine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-L-histidine
OpenEye OEToolkits 2.0.7 (2~{S})-3-(1~{H}-imidazol-5-yl)-2-(methylamino)propanoic acid

Formula

C7 H11 N3 O2

Formal charge

0

Molecular weight

169.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(Cc1cnc[NH]1)C(=O)O
SMILES CACTVS 3.385 CN[CH](Cc1[nH]cnc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(Cc1cnc[nH]1)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1[nH]cnc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H](Cc1cnc[nH]1)C(=O)O

IUPAC InChI

InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

IUPAC InChI key

CYZKJBZEIFWZSR-LURJTMIESA-N
E9V

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

HIS

Defined at

2017-12-14

Last modified at

2023-11-08

Status

Released

Obsoleted

Not Assigned