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- ChemComp-KJJ: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KJJ
NameName: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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Chemical information

Composition
Formula: C35H41FN2O4 / Number of atoms: 83 / Formula weight: 572.709 / Formal charge: 0
Others

6ncj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KJJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NCJ
History
Create componentDec 14, 2018
Initial releaseJan 16, 2019
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 3.385Cc1nc2CCN(C[CH]3C[CH]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3C(C(=O)O)OC(C)(C)C)C)CCN(C4)CC5CC5c6ccccc6

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SMILES CANONICAL

CACTVS 3.385Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)CCN(C4)C[C@H]5C[C@H]5c6ccccc6

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InChI

InChI 1.03InChI=1S/C35H41FN2O4/c1-20-24-12-9-15-41-32(24)28(36)17-25(20)31-27-19-38(18-23-16-26(23)22-10-7-6-8-11-22)14-13-29(27)37-21(2)30(31)33(34(39)40)42-35(3,4)5/h6-8,10-11,17,23,26,33H,9,12-16,18-19H2,1-5H3,(H,39,40)/t23-,26+,33+/m1/s1

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InChIKey

InChI 1.03BXDYSLFANINKPQ-VEWAMZQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.7(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6ncj:
Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors

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