Chemical Components in the PDB

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EMDataBank
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EMM : Summary

Code

EMM

One-letter code

X

Molecule name

[METHYL(VINYL)AMINO]METHANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 ethenyl(methyl)carbamic acid
OpenEye OEToolkits 1.5.0 ethenyl-methyl-carbamic acid

Formula

C4 H7 N O2

Formal charge

0

Molecular weight

101.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)N(\C=C)C
SMILES CACTVS 3.341 CN(C=C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN(C=C)C(=O)O
Canonical SMILES CACTVS 3.341 CN(C=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C=C)C(=O)O

IUPAC InChI

InChI=1S/C4H7NO2/c1-3-5(2)4(6)7/h3H,1H2,2H3,(H,6,7)

IUPAC InChI key

RIKKDQCPYLBOND-UHFFFAOYSA-N
EMM

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned