Chemical Components in the PDB

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OWX : Summary

Code

OWX

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)ethanamide

Formula

C16 H16 Cl N3 O

Formal charge

0

Molecular weight

301.771 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2NCCCc12
SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nc2cncc3NCCCc23)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3
Canonical SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nc2cncc3NCCCc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3

IUPAC InChI

InChI=1S/C16H16ClN3O/c17-12-4-1-3-11(7-12)8-16(21)20-15-10-18-9-14-13(15)5-2-6-19-14/h1,3-4,7,9-10,19H,2,5-6,8H2,(H,20,21)

IUPAC InChI key

CVTLEGSZWVPMPP-UHFFFAOYSA-N
OWX

wwPDB Information

Atom count

37 (21 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