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- ChemComp-ZLM: (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZLM
NameName: (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide

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Chemical information

Composition
Formula: C33H47N5O4 / Number of atoms: 89 / Formula weight: 577.757 / Formal charge: 0
Others

7moy

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZLM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MOY
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 12.01O=C1c2ccc(cc2C=CN1CC)c1cnc([NH]1)C(CCCCCC(O)(O)CC)NC(=O)C1CC21CCN(CC)CC2
CACTVS 3.385CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)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)c4ccc5C(=O)N(CC)C=Cc5c4
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O

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InChI

InChI 1.03InChI=1S/C33H47N5O4/c1-4-33(41,42)14-9-7-8-10-27(36-30(39)26-21-32(26)15-18-37(5-2)19-16-32)29-34-22-28(35-29)24-11-12-25-23(20-24)13-17-38(6-3)31(25)40/h11-13,17,20,22,26-27,41-42H,4-10,14-16,18-19,21H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m1/s1

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InChIKey

InChI 1.03UGJJVROKAWKMLZ-SXOMAYOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-6-ethyl-~{N}-[(1~{S})-1-[5-(2-ethyl-1-oxidanylidene-isoquinolin-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-7moy:
Structure of HDAC2 in complex with an inhibitor (compound 19)

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