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- ChemComp-ZL4: (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahe... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZL4
NameName: (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)

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Chemical information

Composition
Formula: C37H54N5O4 / Number of atoms: 100 / Formula weight: 632.856 / Formal charge: 1
Others

7moz

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MOZ
History
Create componentMay 4, 2021
Modify chargeMay 5, 2021
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / 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 12.01CCC(O)(O)CCCCCC1NC(=O)C2CC32CCN(CCCCCCCC[n+]2ccc4cc(ccc4c2O)c2cnc1[NH]2)CC3
CACTVS 3.385CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
OpenEye OEToolkits 2.0.7CCC(CCCCCC1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)CC6C(=O)N1)(O)O

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SMILES CANONICAL

CACTVS 3.385CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)C[C@@H]6C(=O)N1)(O)O

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InChI

InChI 1.03InChI=1S/C37H53N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h13-15,21,24,26,30-31,45-46H,2-12,16-20,22-23,25H2,1H3,(H2,38,39,40,43,44)/p+1/t30-,31+/m1/s1

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InChIKey

InChI 1.03RPBUYCMDTDPYHG-JSOSNVBQSA-O

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PDB entries

Showing all 1 items

PDB-7moz:
Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25)

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