Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OVF : Summary

Code

OVF

One-letter code

X

Molecule name

2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
OpenEye OEToolkits 2.0.7 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(dimethylamino)phenyl]ethanamide

Formula

C23 H22 Cl N5 O

Formal charge

0

Molecular weight

419.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)c1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21
SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3

IUPAC InChI

InChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3

IUPAC InChI key

DJHGLSHYLFLFFG-UHFFFAOYSA-N
OVF

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned