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- ChemComp-0LQ: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LQ
NameName: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

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Chemical information

Composition
Formula: C32H29N3O2 / Number of atoms: 66 / Formula weight: 487.592 / Formal charge: 0
Others

4gb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GB2
History
Create componentAug 16, 2012
Initial releaseJul 31, 2013
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=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
CACTVS 3.370O=C1N([CH]2CNC[CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.370O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1

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InChIKey

InChI 1.03YLCOBFHUORVRLI-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
OpenEye OEToolkits 1.7.6(4aS,7aS)-1,4-bis(diphenylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b]pyrazine-2,3-dione

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PDB entries

Showing all 1 items

PDB-4gb2:
HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor

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