Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AVK : Summary

Code

AVK

One-letter code

X

Molecule name

~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine

Formula

C18 H18 Cl N3

Formal charge

0

Molecular weight

311.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3
Canonical SMILES CACTVS 3.385 Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3

IUPAC InChI

InChI=1S/C18H18ClN3/c19-17-12-14(13-20-9-8-18-21-10-11-22-18)6-7-16(17)15-4-2-1-3-5-15/h1-7,10-12,20H,8-9,13H2,(H,21,22)

IUPAC InChI key

HVVNUZVTSIFMPM-UHFFFAOYSA-N
AVK

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-24

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned