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- ChemComp-SU1: 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE -

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Basic information

EntryDatabase: PDB chemical components / ID: SU1
NameName: 3-[(3-(2-carboxyethyl)-4-methylpyrrol-2-yl)methylene]-2-indolinone
Synonyms: SU5402

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Chemical information

Composition
Formula: C17H16N2O3 / Number of atoms: 38 / Formula weight: 296.321 / Formal charge: 0
Others

1fgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SU1 / Model coordinates PDB-ID: 1FGI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / CompTox / 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)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C
CACTVS 3.341Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O

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SMILES CANONICAL

CACTVS 3.341Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=O

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InChI

InChI 1.03InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

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InChIKey

InChI 1.03JNDVEAXZWJIOKB-JYRVWZFOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{4-methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid
OpenEye OEToolkits 1.5.03-[4-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-1fgi:
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH SU5402 INHIBITOR

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