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- ChemComp-HHW: (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HHW
NameName: (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C16H12ClNO3 / Number of atoms: 33 / Formula weight: 301.724 / Formal charge: 0
Others

6q4k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q4K
History
Create componentDec 6, 2018
Initial releaseMar 20, 2019
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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.385OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C16H12ClNO3/c17-13-5-7-14(8-6-13)18-16(21)12-3-1-2-11(10-12)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+

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InChIKey

InChI 1.03LCXLBLQWTJEACF-RUDMXATFSA-N

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PDB entries

Showing all 1 items

PDB-6q4k:
CDK2 in complex with FragLite38

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