Chemical Components in the PDB

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2J1 : Summary

Code

2J1

One-letter code

X

Molecule name

6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
OpenEye OEToolkits 1.7.6 3-chloranyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid

Formula

C13 H12 Cl N O2

Formal charge

0

Molecular weight

249.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(Cl)cc2c(c1)nc3c2CCCC3
SMILES CACTVS 3.385 OC(=O)c1cc2[nH]c3CCCCc3c2cc1Cl
SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)C(=O)O)[nH]c3c2CCCC3
Canonical SMILES CACTVS 3.385 OC(=O)c1cc2[nH]c3CCCCc3c2cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)C(=O)O)[nH]c3c2CCCC3

IUPAC InChI

InChI=1S/C13H12ClNO2/c14-10-5-8-7-3-1-2-4-11(7)15-12(8)6-9(10)13(16)17/h5-6,15H,1-4H2,(H,16,17)

IUPAC InChI key

QPXAEUZWZDSOOF-UHFFFAOYSA-N
2J1

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-24

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned