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- ChemComp-7E4: 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7E4
NameName: 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid

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Chemical information

Composition
Formula: C33H34N4O2 / Number of atoms: 73 / Formula weight: 518.649 / Formal charge: 0
Others

5lvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LVX
History
Create componentOct 13, 2016
Initial releaseOct 25, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1

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InChIKey

InChI 1.03OOVVDXXXFLHSBX-NDEPHWFRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.611-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid

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PDB entries

Showing all 1 items

PDB-5lvx:
Crystal structure of glucocerebrosidase with an inhibitory quinazoline modulator

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