Chemical Components in the PDB

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H8I : Summary

Code

H8I

One-letter code

X

Molecule name

[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone

Formula

C21 H16 Cl2 N2 O2

Formal charge

0

Molecular weight

399.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2

IUPAC InChI key

AUSHPRSBIDTALC-UHFFFAOYSA-N
H8I

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-20

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned