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- ChemComp-940: (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 940
NameName: (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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Chemical information

Composition
Formula: C31H38N2O6S / Number of atoms: 78 / Formula weight: 566.708 / Formal charge: 0
Others

6lmq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 940 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LMQ
History
Create componentDec 27, 2019
Initial releaseSep 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C

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InChI

InChI 1.03InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1

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InChIKey

InChI 1.03FNYNJPVNHSXBIJ-LJAQVGFWSA-N

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PDB entries

Showing all 1 items

PDB-6lmq:
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid

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