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- ChemComp-8KF: 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KF
NameName: 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid

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Chemical information

Composition
Formula: C20H13F3N2O2 / Number of atoms: 40 / Formula weight: 370.325 / Formal charge: 0
Others

7s9x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8KF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S9X
History
Create componentSep 22, 2021
Initial releaseOct 5, 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

ACDLabs 12.01FC(F)(F)c1ccc(Nc2cc3c4ccccc4[NH]c3cc2)c(c1)C(=O)O
CACTVS 3.385OC(=O)c1cc(ccc1Nc2ccc3[nH]c4ccccc4c3c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3cc(ccc3[nH]2)Nc4ccc(cc4C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(ccc1Nc2ccc3[nH]c4ccccc4c3c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3cc(ccc3[nH]2)Nc4ccc(cc4C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27)

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InChIKey

InChI 1.03BTPUVXUBUMOBRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
OpenEye OEToolkits 2.0.72-(9~{H}-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-7s9x:
Crystal structure of CDK2 liganded with compound WN378

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