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- ChemComp-0B8: 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0B8
NameName: 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate

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Chemical information

Composition
Formula: C37H30N2O8 / Number of atoms: 77 / Formula weight: 630.643 / Formal charge: 0
Others

7wj8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WJ8
History
Create componentJan 20, 2022
Modify formulaMar 17, 2022
Initial releaseSep 21, 2022
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

CACTVS 3.385CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)OCCOc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)OCCOc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O

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InChI

InChI 1.03InChI=1S/C37H30N2O8/c1-20-24(35(43)34-27(40)7-4-8-28(34)41)14-15-26-31(20)36(44)39(37(45)38(26)2)19-30(42)47-18-17-46-29-16-12-23-10-9-21-5-3-6-22-11-13-25(29)33(23)32(21)22/h3,5-6,9-16,40H,4,7-8,17-19H2,1-2H3

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InChIKey

InChI 1.03VGRDNFRONVWWKB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wj8:
Complex structure of AtHPPD-PyQ1

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