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- ChemComp-CVZ: 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5... -

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Basic information

EntryDatabase: PDB chemical components / ID: CVZ
NameName: 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C33H44N6O6 / Number of atoms: 89 / Formula weight: 620.739 / Formal charge: 0
Others

6f25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F25
History
Create componentDec 9, 2017
Initial releaseDec 12, 2018
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 3.385CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCN(CCCCCN1C(=CC(=O)N(\C=C\CCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+

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InChIKey

InChI 1.03WVBROKGEXVFXBW-HZHRSRAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-6f25:
Crystal structure of human acetylcholinesterase in complex with C35.

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