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- ChemComp-H6T: 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6T
NameName: 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid

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Chemical information

Composition
Formula: C22H23ClN2O3S / Number of atoms: 52 / Formula weight: 430.948 / Formal charge: 0
Others

6dq8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQ8
History
Create componentJun 26, 2018
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(c(cccc1)C(c2sc3c(c2)nccc3C(=O)O)OCCC4CCCN4C)Cl
CACTVS 3.385CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1CCO[C@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20-/m0/s1

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InChIKey

InChI 1.03CKHGFLIUOABPPV-XOBRGWDASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.62-[(~{S})-(2-chlorophenyl)-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethoxy]methyl]thieno[3,2-b]pyridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6dq8:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid

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