Chemical Components in the PDB

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VTI : Summary

Code

VTI

One-letter code

X

Molecule name

N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide
OpenEye OEToolkits 1.7.6 N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-indol-1-yl-ethanamide

Formula

C20 H19 Cl2 N5 O2

Formal charge

0

Molecular weight

432.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2ccccc2cc3
SMILES CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cccc3)Cl
Canonical SMILES CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cccc3

IUPAC InChI

InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)

IUPAC InChI key

PTYGSLKLIDGJBA-UHFFFAOYSA-N
VTI

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-28

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned