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- ChemComp-QAN: (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAN
NameName: (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide

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Chemical information

Composition
Formula: C26H33N5O3 / Number of atoms: 67 / Formula weight: 463.572 / Formal charge: 0
Others

6z7l

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z7L
History
Create componentJun 1, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[CH](C1)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco5

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@@H](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H](C1)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3C(=O)NC4CCCCC4)C)c5ccco5

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InChI

InChI 1.03InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1

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InChIKey

InChI 1.03NDEORODKVUYMFQ-NHCUHLMSSA-N

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PDB entries

Showing all 1 items

PDB-6z7l:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with GSK789

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