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- ChemComp-80L: 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80L
NameName: 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid
Synonyms: N-(4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino)phenyl)-beta-alanine

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Chemical information

Composition
Formula: C16H14ClN5O5 / Number of atoms: 41 / Formula weight: 391.766 / Formal charge: 0
Others

5x9p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 80L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X9P
History
Create componentMar 9, 2017
Initial releaseAug 16, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C16H14ClN5O5/c17-9-6-14(22(26)27)13(18-4-3-15(23)24)7-11(9)19-8-1-2-10-12(5-8)21-16(25)20-10/h1-2,5-7,18-19H,3-4H2,(H,23,24)(H2,20,21,25)

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InChIKey

InChI 1.03KHVDBPVTFXQMEB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5x9p:
Crystal structure of the BCL6 BTB domain in complex with Compound 5

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