Chemical Components in the PDB

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UMW : Summary

Code

UMW

One-letter code

X

Molecule name

1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol

Formula

C8 H18 N2 O

Formal charge

0

Molecular weight

158.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(O)CN1CC[CH](N)C1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(CN1CCC(C1)N)O
Canonical SMILES CACTVS 3.385 CC(C)(O)CN1CC[C@H](N)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(CN1CC[C@@H](C1)N)O

IUPAC InChI

InChI=1S/C8H18N2O/c1-8(2,11)6-10-4-3-7(9)5-10/h7,11H,3-6,9H2,1-2H3/t7-/m0/s1

IUPAC InChI key

VDMURYIBJNVHLD-ZETCQYMHSA-N
UMW

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-02

Last modified at

2021-03-05

Status

Released

Obsoleted

Not Assigned