Chemical Components in the PDB

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VSI : Summary

Code

VSI

One-letter code

X

Molecule name

N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
OpenEye OEToolkits 1.7.6 N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-(6-cyanoindol-1-yl)ethanamide

Formula

C21 H18 Cl2 N6 O2

Formal charge

0

Molecular weight

457.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3
SMILES CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl
Canonical SMILES CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N

IUPAC InChI

InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)

IUPAC InChI key

QNSBKNRQYCQXMO-UHFFFAOYSA-N
VSI

wwPDB Information

Atom count

49 (31 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