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- ChemComp-TV7: (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: TV7
NameName: (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

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Chemical information

Composition
Formula: C32H45N5O4 / Number of atoms: 86 / Formula weight: 563.731 / Formal charge: 0
Others

6wbz

Type: non-polymer / PDB classification: HETAIN / Three letter code: TV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WBZ
History
Create componentApr 1, 2020
Initial releaseMay 6, 2020
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(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
CACTVS 3.385CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CC45CCN(CC5)CC)(O)O

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SMILES CANONICAL

CACTVS 3.385CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O

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InChI

InChI 1.03InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1

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InChIKey

InChI 1.03YPIRISRXAGVBOC-RSXGOPAZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-6-ethyl-~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6wbz:
Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group

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