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- ChemComp-885: 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 885
NameName: 1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline
Synonyms: 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C12H15ClN2O4S / Number of atoms: 35 / Formula weight: 318.777 / Formal charge: 0
Others

2gc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 885 / Model coordinates PDB-ID: 2GC8
History
Create componentMar 15, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2
CACTVS 3.341Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O

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InChI

InChI 1.03InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03OWYKAFABUYXQLE-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline
OpenEye OEToolkits 1.5.0(1R,2S)-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2gc8:
Structure of a Proline Sulfonamide Inhibitor Bound to HCV NS5b Polymerase

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