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- ChemComp-VJV: (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJV
NameName: (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide

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Chemical information

Composition
Formula: C31H43N5O3 / Number of atoms: 82 / Formula weight: 533.705 / Formal charge: 0
Others

7js8

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JS8
History
Create componentAug 17, 2020
Initial releaseAug 11, 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 12.01O=C(C2C1(CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4cc5)CCCCCC(CC)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)C4CC45CCN(CC5)C)(O)O

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SMILES CANONICAL

CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)[C@H]4CC45CCN(CC5)C)(O)O

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InChI

InChI 1.03InChI=1S/C31H43N5O3/c1-4-31(38,39)13-7-5-6-8-26(35-29(37)24-19-30(24)14-16-36(3)17-15-30)28-32-20-27(34-28)23-11-12-25-22(18-23)10-9-21(2)33-25/h9-12,18,20,24,26,38-39H,4-8,13-17,19H2,1-3H3,(H,32,34)(H,35,37)/t24-,26+/m1/s1

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InChIKey

InChI 1.03TUQSZAQBKOXAIB-RSXGOPAZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-6-methyl-~{N}-[(1~{S})-1-[4-(2-methylquinolin-6-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-7js8:
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22)

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