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- ChemComp-2J2: (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2J2
NameName: (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

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Chemical information

Composition
Formula: C13H12ClNO2 / Number of atoms: 29 / Formula weight: 249.693 / Formal charge: 0
Others

4n9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2J2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N9A
History
Create componentOct 24, 2013
Initial releaseNov 6, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3
CACTVS 3.385OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1

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InChIKey

InChI 1.03KBAOXJSNMBNBHM-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
OpenEye OEToolkits 1.7.6(1R)-6-chloranyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4n9a:
E. coli sliding clamp in complex with (R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

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