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- ChemComp-13Q: [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylm... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13Q
NameName: [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid

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Chemical information

Composition
Formula: C23H23Cl2NO3 / Number of atoms: 52 / Formula weight: 432.34 / Formal charge: 0
Others

2lzg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2LZG
History
Create componentOct 3, 2012
Initial releaseNov 2, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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)CC4C(=O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c3)C4
CACTVS 3.370OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C2CC(C(=O)N(C2c3ccc(cc3)Cl)CC4CC4)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O

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InChI

InChI 1.03InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1

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InChIKey

InChI 1.03OMAPWASVHLHIRY-NQSCKRDGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
OpenEye OEToolkits 1.7.62-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxidanylidene-piperidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-2lzg:
NMR Structure of Mdm2 (6-125) with Pip-1

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