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- ChemComp-323: 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 323
NameName: 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate
Synonyms: 5-Carboxy-N,N'-tetramethyl rhodamine

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Chemical information

Composition
Formula: C25H22N2O4 / Number of atoms: 53 / Formula weight: 414.453 / Formal charge: 0
Others

3d1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 323 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D1F
History
Create componentJun 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04[O-]C(=O)c4cc(C=O)ccc4C=1c3c(OC=2C=1C=C/C(=[N+](/C)C)C=2)cc(cc3)N(C)C
CACTVS 3.341CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C=O

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C=O

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InChI

InChI 1.03InChI=1S/C25H22N2O4/c1-26(2)16-6-9-19-22(12-16)31-23-13-17(27(3)4)7-10-20(23)24(19)18-8-5-15(14-28)11-21(18)25(29)30/h5-14H,1-4H3

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InChIKey

InChI 1.03ZFGLYCCNMJCDCP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-formylbenzoate
OpenEye OEToolkits 1.5.02-(3-dimethylamino-6-dimethylazaniumylidene-xanthen-9-yl)-5-methanoyl-benzoate

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PDB entries

Showing all 4 items

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Crystal structure of E. coli sliding clamp (beta) bound to a polymerase III peptide

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