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- ChemComp-TNS: N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: TNS
NameName: N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-amino-pentanoic acid
Synonyms: 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID

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Chemical information

Composition
Formula: C20H22N2O4 / Number of atoms: 48 / Formula weight: 354.4 / Formal charge: 0
Others

2g2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2G2R
History
Create componentFeb 20, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / ZINC / 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 10.04[O-][N+](=O)c1ccc(cc1)\C=C\c2ccc(N(C)CCCCC(=O)O)cc2
CACTVS 3.341CN(CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 1.5.0CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CN(CCCCC(O)=O)c1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 1.5.0CN(CCCCC(=O)O)c1ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

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InChIKey

InChI 1.03QLLZAVDYYAQESE-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid
OpenEye OEToolkits 1.5.05-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-2g2r:
Green-fluorescent antibody 11G10 in complex with its hapten (nitro-stilbene derivative)

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