Chemical Components in the PDB

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VV0 : Summary

Code

VV0

One-letter code

X

Molecule name

4-amino-3-methyl-N-(propan-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-3-methyl-N-(propan-2-yl)benzamide
OpenEye OEToolkits 2.0.7 4-azanyl-3-methyl-~{N}-propan-2-yl-benzamide

Formula

C11 H16 N2 O

Formal charge

0

Molecular weight

192.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(ccc1N)C(=O)NC(C)C
SMILES CACTVS 3.385 CC(C)NC(=O)c1ccc(N)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1N)C(=O)NC(C)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)c1ccc(N)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1N)C(=O)NC(C)C

IUPAC InChI

InChI=1S/C11H16N2O/c1-7(2)13-11(14)9-4-5-10(12)8(3)6-9/h4-7H,12H2,1-3H3,(H,13,14)

IUPAC InChI key

RXNCBCWEWIPAST-UHFFFAOYSA-N
VV0

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned