Chemical Components in the PDB

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VNT : Summary

Code

VNT

One-letter code

X

Molecule name

N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
OpenEye OEToolkits 1.7.6 N-[(1R)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

Formula

C25 H18 Cl2 N6 O2

Formal charge

0

Molecular weight

505.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ncnc5
SMILES CACTVS 3.385 Clc1ccc([CH](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4cncn4)c5ccc(cc5Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc([C@H](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4cncn4)c5ccc(cc5Cl)Cl

IUPAC InChI

InChI=1S/C25H18Cl2N6O2/c26-19-10-11-20(21(27)12-19)22(13-33-15-28-14-29-33)30-23(34)16-6-8-18(9-7-16)25-32-31-24(35-25)17-4-2-1-3-5-17/h1-12,14-15,22H,13H2,(H,30,34)/t22-/m0/s1

IUPAC InChI key

KSMSKLCCSVEWDM-QFIPXVFZSA-N
VNT

wwPDB Information

Atom count

53 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-01

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned