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- ChemComp-ZLS: (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZLS
NameName: (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide

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Chemical information

Composition
Formula: C32H46N4O3 / Number of atoms: 85 / Formula weight: 534.733 / Formal charge: 0
Others

7mox

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZLS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MOX
History
Create componentMay 5, 2021
Initial releaseJul 14, 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 12.01CN1CCC2(CC2C(=O)NC(CCCCCC(O)(O)CC)c2nc(c[NH]2)c2ccc3C4CCC(C4)c3c2)CC1
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[CH]6CC[CH](C6)c5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)C4CCC3C4)NC(=O)C5CC56CCN(CC6)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)c4ccc5[C@@H]6CC[C@@H](C6)c5c4
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)[C@H]4CC[C@@H]3C4)NC(=O)[C@H]5CC56CCN(CC6)C)(O)O

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InChI

InChI 1.03InChI=1S/C32H46N4O3/c1-3-32(38,39)12-6-4-5-7-27(35-30(37)26-19-31(26)13-15-36(2)16-14-31)29-33-20-28(34-29)23-10-11-24-21-8-9-22(17-21)25(24)18-23/h10-11,18,20-22,26-27,38-39H,3-9,12-17,19H2,1-2H3,(H,33,34)(H,35,37)/t21-,22+,26-,27+/m1/s1

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InChIKey

InChI 1.03OYAZOARGEULSKR-IMIIGWPFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(1~{S})-7,7-bis(oxidanyl)-1-[4-[(1~{S},8~{R})-4-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trienyl]-1~{H}-imidazol-2-yl]nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7mox:
Structure of HDAC2 in complex with an inhibitor (compound 14)

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