Chemical Components in the PDB

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LY1 : Summary

Code

LY1

One-letter code

X

Molecule name

8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE

Systematic names

ProgramVersionName
ACDLabs 10.04 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
OpenEye OEToolkits 1.5.0 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

Formula

C10 H11 Cl2 N

Formal charge

0

Molecular weight

216.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c2c(ccc1Cl)CCCNC2
SMILES CACTVS 3.341 Clc1ccc2CCCNCc2c1Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c2c1CCCNC2)Cl)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc2CCCNCc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c2c1CCCNC2)Cl)Cl

IUPAC InChI

InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2

IUPAC InChI key

IADAQXMUWITWNG-UHFFFAOYSA-N
LY1

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned