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- ChemComp-2O7: 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2O7
NameName: 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
Synonyms: (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile

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Chemical information

Composition
Formula: C22H15Cl2N3O / Number of atoms: 43 / Formula weight: 408.28 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2O7 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJul 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4
CACTVS 3.341Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N

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SMILES CANONICAL

CACTVS 3.341Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N

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InChI

InChI 1.03InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1

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InChIKey

InChI 1.03TZCXQSNBTXDAJG-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
OpenEye OEToolkits 1.5.0(8S)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-2o7n:
CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile

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