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- ChemComp-VY3: ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: VY3
NameName: ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide

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Chemical information

Composition
Formula: C42H62ClN7O8 / Number of atoms: 120 / Formula weight: 828.437 / Formal charge: 0
Others

8ood

Type: non-polymer / PDB classification: HETAIN / Three letter code: VY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OOD
History
Create componentApr 13, 2023
Initial releaseMay 24, 2023
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

CACTVS 3.385CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl

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InChI

InChI 1.06InChI=1S/C42H62ClN7O8/c1-33(51)45-15-21-54-23-25-56-27-29-58-31-30-57-28-26-55-24-22-53-20-10-39(52)50-18-16-49(17-19-50)36-8-9-37-38(32-36)47-41(48-40(37)46-14-13-44)42(11-2-3-12-42)34-4-6-35(43)7-5-34/h4-9,32H,2-3,10-31,44H2,1H3,(H,45,51)(H,46,47,48)

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InChIKey

InChI 1.06DKUYAWVMZOOWFE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ood:
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 15

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