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- ChemComp-65P: (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65P
NameName: (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

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Chemical information

Composition
Formula: C31H32F2N2O4 / Number of atoms: 71 / Formula weight: 534.594 / Formal charge: 0
Others

5hrn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HRN
History
Create componentJan 28, 2016
Initial releaseDec 14, 2016
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

ACDLabs 12.01c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F
CACTVS 3.385Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3C(C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F

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InChI

InChI 1.03InChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1

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InChIKey

InChI 1.03FCHYUVWFDGOTFV-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
OpenEye OEToolkits 2.0.4(2~{S})-2-[1-[[3,4-bis(fluoranyl)phenyl]methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 4 items

PDB-5hrn:
HIV Integrase Catalytic Domain containing F185K mutation complexed with GSK0002

PDB-5hrp:
HIV Integrase Catalytic Domain containing F185K + A124T mutations complexed with GSK0002

PDB-5hrr:
HIV Integrase Catalytic Domain containing F185K + A124N + T125S mutations complexed with GSK0002

PDB-5hrs:
HIV Integrase Catalytic Domain containing F185K + A124N + T125A mutations complexed with GSK0002

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