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- ChemComp-GZ9: (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZ9
NameName: (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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Chemical information

Composition
Formula: C30H41N3O5 / Number of atoms: 79 / Formula weight: 523.664 / Formal charge: 0
Others

7d83

Type: non-polymer / PDB classification: HETAIN / Three letter code: GZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D83
History
Create componentOct 9, 2020
Initial releaseJan 13, 2021
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 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3C(C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3[C@@H](C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C

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InChI

InChI 1.03InChI=1S/C30H41N3O5/c1-17-21-13-10-16-37-23(21)15-14-22(17)25-19(3)31-27(33-29(36)32-20-11-8-7-9-12-20)18(2)24(25)26(28(34)35)38-30(4,5)6/h14-15,20,26H,7-13,16H2,1-6H3,(H,34,35)(H2,31,32,33,36)/t26-/m0/s1

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InChIKey

InChI 1.03ATDWVFXTYCESIG-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-7d83:
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-(2-(3-cyclohexylureido)-3,6-dimethyl-5-(5-methylchroman-6-yl)pyridin-4-yl)acetic acid

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