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- ChemComp-L3D: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-m... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: L3D
NameName: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
Commentinhibitor*YM

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Chemical information

Composition
Formula: C27H26N2O4 / Number of atoms: 59 / Formula weight: 442.506 / Formal charge: 0
Others

6nuj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NUJ
History
Create componentFeb 4, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / 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 12.01Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5
CACTVS 3.385Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1

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InChIKey

InChI 1.03MIXIIJCBELCMCZ-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 3 items

PDB-6nuj:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436

PDB-8ct7:
Catalytic Core Domain of HIV-1 Integrase (F185K) bound with BI-224436

PDB-8cta:
Minimal 2:2 Ternary Complex between BI-224436 bound HIV-1 Integrase Catalytic Core Domain Dimer and Carboxy Terminal Domains

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