Chemical Components in the PDB

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I8A : Summary

Code

I8A

One-letter code

X

Molecule name

N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(cyclopropylmethyl)-2,2,3,3-tetramethyl-azetidine-1-carboxamide

Formula

C12 H22 N2 O

Formal charge

0

Molecular weight

210.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1(C)N(CC1(C)C)C(=O)NCC1CC1
SMILES CACTVS 3.385 CC1(C)CN(C(=O)NCC2CC2)C1(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(CN(C1(C)C)C(=O)NCC2CC2)C
Canonical SMILES CACTVS 3.385 CC1(C)CN(C(=O)NCC2CC2)C1(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CN(C1(C)C)C(=O)NCC2CC2)C

IUPAC InChI

InChI=1S/C12H22N2O/c1-11(2)8-14(12(11,3)4)10(15)13-7-9-5-6-9/h9H,5-8H2,1-4H3,(H,13,15)

IUPAC InChI key

SMWGIHJAGGUFFL-UHFFFAOYSA-N
I8A

wwPDB Information

Atom count

37 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-21

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned