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- ChemComp-UHG: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UHG
NameName: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

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Chemical information

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

5rh4

Type: non-polymer / PDB classification: HETAIN / Three letter code: UHG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RH4
History
Create componentMay 18, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / PubChem / PubChem_TPharma / 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 12.01c3cc2c1cc(Cl)ccc1nc2cc3C(C)C(O)=O
CACTVS 3.385C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
OpenEye OEToolkits 2.0.7CC(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 2.0.7C[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-/m1/s1

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InChIKey

InChI 1.03PUXBGTOOZJQSKH-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-(6-chloranyl-9~{H}-carbazol-2-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5rh4:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)

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