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- ChemComp-LQY: N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQY
NameName: N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide

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Chemical information

Composition
Formula: C31H36N4O4 / Number of atoms: 75 / Formula weight: 528.642 / Formal charge: 0
Others

5g2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G2B
History
Create componentApr 8, 2016
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01COc1ccc(cc1c2ccc(cc2)C(NCC(N)=O)=O)C4=NN(C3CCCCCC3)C(=O)C5CC=CCC45
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
OpenEye OEToolkits 1.7.6COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
OpenEye OEToolkits 1.7.6COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5

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InChI

InChI 1.03InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1

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InChIKey

InChI 1.03VZKJWTFPORBEEH-LOSJGSFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide
OpenEye OEToolkits 1.7.64-[5-[(4aR,8aS)-3-cycloheptyl-4-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-N-(2-azanyl-2-oxidanylidene-ethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5g2b:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008

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