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- ChemComp-OD4: 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OD4
NameName: 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C17H16N2O3S2 / Number of atoms: 40 / Formula weight: 360.451 / Formal charge: 0
Others

6pdn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PDN
History
Create componentJun 20, 2019
Modify formulaJun 20, 2019
Initial releaseJul 24, 2019
Other modificationDec 11, 2019
External linksUniChem / ChemSpider / 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 12.01C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3)(NCCCN)=O
CACTVS 3.385NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN

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InChI

InChI 1.03InChI=1S/C17H16N2O3S2/c18-7-2-8-19-16(20)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)17(21)22/h1,3-6,9H,2,7-8,18H2,(H,19,20)(H,21,22)

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InChIKey

InChI 1.03PPVOHCUEWCXUEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.74-[5-(3-azanylpropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6pdn:
Human PIM1 bound to benzothiophene inhibitor 292

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