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- ChemComp-LCF: [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1H-PYRROLIZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: LCF
NameName: [6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid
Synonyms: LICOFELONE

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Chemical information

Composition
Formula: C23H22ClNO2 / Number of atoms: 49 / Formula weight: 379.879 / Formal charge: 0
Others

1zyx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LCF / Model coordinates PDB-ID: 1ZYX
History
Create componentJun 14, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc4ccc(c1c(n3c(c1c2ccccc2)CC(C)(C3)C)CC(=O)O)cc4
CACTVS 3.341CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1
OpenEye OEToolkits 1.5.0CC1(Cc2c(c(c(n2C1)CC(=O)O)c3ccc(cc3)Cl)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1
OpenEye OEToolkits 1.5.0CC1(Cc2c(c(c(n2C1)CC(=O)O)c3ccc(cc3)Cl)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03UAWXGRJVZSAUSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid
OpenEye OEToolkits 1.5.02-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-1zyx:
Crystal structure of the complex of a group IIA phospholipase A2 with a synthetic anti-inflammatory agent licofelone at 1.9A resolution

PDB-4g8h:
Crystal structure of C-lobe of bovine lactoferrin complexed with licofelone at 1.88 A resolution

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