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- ChemComp-H61: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: H61
NameName: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid

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Chemical information

Composition
Formula: C22H22N4O2S / Number of atoms: 51 / Formula weight: 406.501 / Formal charge: 0
Others

6dqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQF
History
Create componentJun 11, 2018
Initial releaseJun 12, 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(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5
CACTVS 3.385OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)

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InChIKey

InChI 1.03FUHPYFIFOFNOHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.62-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]thieno[3,2-b]pyridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6dqf:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid

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