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- ChemComp-LF0: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LF0
NameName: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C25H27NO4 / Number of atoms: 57 / Formula weight: 405.486 / Formal charge: 0
Others

4id1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LF0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ID1
History
Create componentDec 21, 2012
Initial releaseMay 1, 2013
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)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
CACTVS 3.370Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1

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InChIKey

InChI 1.03ZFERZAMPQIXCPM-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 6 items

PDB-4id1:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor

PDB-4lh5:
Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration

PDB-4tsx:
HIV-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor

PDB-8a1p:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D

PDB-8usy:
HIV-1 Integrase F185H N222K Complexed with Allosteric Inhibitor BI-D

PDB-8v0z:
HIV-1 Integrase F185H W131C Complexed with Allosteric Inhibitor BI-D

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