Chemical Components in the PDB

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XHW : Summary

Code

XHW

One-letter code

X

Molecule name

(5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Formula

C18 H19 Cl2 N3 O

Formal charge

0

Molecular weight

364.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)Cl

IUPAC InChI

InChI=1S/C18H19Cl2N3O/c19-16-10-15(11-21-12-16)18(24)23-7-3-6-22(8-9-23)13-14-4-1-2-5-17(14)20/h1-2,4-5,10-12H,3,6-9,13H2

IUPAC InChI key

PQQKYBGBGWHEEP-UHFFFAOYSA-N
XHW

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-02

Last modified at

2024-02-02

Status

Released

Obsoleted

Not Assigned