Chemical Components in the PDB

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OE6 : Summary

Code

OE6

One-letter code

X

Molecule name

N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(benzotriazol-1-yl)-2-(3-chlorophenyl)ethanamide

Formula

C14 H11 Cl N4 O

Formal charge

0

Molecular weight

286.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nn1nnc2ccccc21
SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nn2nnc3ccccc23)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nn2nnc3ccccc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C14H11ClN4O/c15-11-5-3-4-10(8-11)9-14(20)17-19-13-7-2-1-6-12(13)16-18-19/h1-8H,9H2,(H,17,20)

IUPAC InChI key

OYXJREXTFZDGLT-UHFFFAOYSA-N
OE6

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned