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- ChemComp-0LA: (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LA
NameName: (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid / Synonyms: (S)-carprofen

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Chemical information

Composition
Formula: C15H12ClNO2 / Number of atoms: 31 / Formula weight: 273.714 / Formal charge: 0
Others

4do3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DO3
History
Create componentFeb 13, 2012
Initial releaseJan 18, 2013
Modify synonymsSep 6, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / PubChem / SureChEMBL / 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)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
CACTVS 3.385C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
OpenEye OEToolkits 1.7.6CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1

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InChIKey

InChI 1.03PUXBGTOOZJQSKH-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-(6-chloranyl-9H-carbazol-2-yl)propanoic acid

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PDB entries

Showing all 3 items

PDB-4do3:
Structure of FAAH with a non-steroidal anti-inflammatory drug

PDB-4mjr:
E. coli sliding clamp in complex with (S)-Carprofen

PDB-5fxt:
Crystal Structure of Helicobacter pylori beta clamp in complex with Carprofen

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