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- ChemComp-HZM: 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZM
NameName: 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Synonyms: 2-{(S)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form

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Chemical information

Composition
Formula: C28H36N4O4S / Number of atoms: 73 / Formula weight: 524.675 / Formal charge: 0
Others

6dqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQB
History
Create componentAug 1, 2018
Modify value orderAug 1, 2018
Initial releaseNov 21, 2018
Modify synonymsMar 13, 2021
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 12.01C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC4
CACTVS 3.385CN(C)CCCC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
OpenEye OEToolkits 2.0.6CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
OpenEye OEToolkits 2.0.6CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4

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InChI

InChI 1.03InChI=1S/C28H36N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6,8-9,11-12,18-19,26H,3-5,7,10,13-17H2,1-2H3,(H,30,33)(H,34,35)/t26-/m0/s1

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InChIKey

InChI 1.03GTUZDQNWYGEDTB-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.62-[(~{S})-[3-[4-(dimethylamino)butanoylamino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6dqb:
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid

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