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- ChemComp-5BN: 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BN
NameName: 5-[(2-aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one

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Chemical information

Composition
Formula: C17H15FN4O / Number of atoms: 38 / Formula weight: 310.326 / Formal charge: 0
Others

1p2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BN / Model coordinates PDB-ID: 1P2A
History
Create componentApr 21, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / 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 10.04Fc1ccc2c3c1c(cc(c3C(=O)N2)c4cccn4)NCCN
CACTVS 3.341NCCNc1cc(c2[nH]ccc2)c3C(=O)Nc4ccc(F)c1c34
OpenEye OEToolkits 1.5.0c1cc([nH]c1)c2cc(c3c(ccc4c3c2C(=O)N4)F)NCCN

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SMILES CANONICAL

CACTVS 3.341NCCNc1cc(c2[nH]ccc2)c3C(=O)Nc4ccc(F)c1c34
OpenEye OEToolkits 1.5.0c1cc([nH]c1)c2cc(c3c(ccc4c3c2C(=O)N4)F)NCCN

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InChI

InChI 1.03InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)

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InChIKey

InChI 1.03CQCXWWWNUFQYJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(2-aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one

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PDB entries

Showing all 1 items

PDB-1p2a:
The structure of cyclin dependent kinase 2 (CKD2) with a trisubstituted naphthostyril inhibitor

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