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- ChemComp-LKJ: (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKJ
NameName: (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl] ...Name: (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid

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Chemical information

Composition
Formula: C53H60N8O6 / Number of atoms: 127 / Formula weight: 905.093 / Formal charge: 0
Others

3lkj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LKJ
History
Create componentApr 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(O)C(NC(=O)c3nc(C(=O)N2C(Cn1cccc1)CCC2)cc(c3)c6cc(nc(C(=O)NCc5cccc(c4ccccc4)c5)c6)C(=O)N7CCCC7CN8CCCC8)C9CCCCC9
CACTVS 3.370OC(=O)[CH](NC(=O)c1cc(cc(n1)C(=O)N2CCC[CH]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[CH]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCCC4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCCC7Cn8cccc8)C(=O)NC(C9CCCCC9)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)[C@H](NC(=O)c1cc(cc(n1)C(=O)N2CCC[C@@H]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[C@@H]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCC[C@@H]4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCC[C@@H]7Cn8cccc8)C(=O)N[C@H](C9CCCCC9)C(=O)O

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InChI

InChI 1.03InChI=1S/C53H60N8O6/c62-49(54-33-36-14-11-19-39(28-36)37-15-3-1-4-16-37)44-29-40(31-46(55-44)51(64)60-26-12-20-42(60)34-58-22-7-8-23-58)41-30-45(50(63)57-48(53(66)67)38-17-5-2-6-18-38)56-47(32-41)52(65)61-27-13-21-43(61)35-59-24-9-10-25-59/h1,3-4,9-11,14-16,19,24-25,28-32,38,42-43,48H,2,5-8,12-13,17-18,20-23,26-27,33-35H2,(H,54,62)(H,57,63)(H,66,67)/t42-,43-,48-/m1/s1

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InChIKey

InChI 1.03OURBCKKEKMWLAJ-JYIFATIISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid
OpenEye OEToolkits 1.7.0(2R)-2-cyclohexyl-2-[[4-[2-[(3-phenylphenyl)methylcarbamoyl]-6-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-4-yl]-6-[(2R)-2-(pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-2-yl]carbonylamino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3lkj:
Small Molecule Inhibition of the TNF Family Cyokine CD40 Ligand Through a Subunit Fracture Mechanism

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