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- ChemComp-QD6: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QD6
NameName: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid

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Chemical information

Composition
Formula: C26H29ClN4O3 / Number of atoms: 63 / Formula weight: 480.986 / Formal charge: 0
Others

8d3s

Type: non-polymer / PDB classification: HETAIN / Three letter code: QD6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D3S
History
Create componentJun 7, 2022
Initial releaseJun 14, 2023
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 12.01Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1
CACTVS 3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1

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InChIKey

InChI 1.03LPFULWWLZWWADL-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 3 items

PDB-8d3s:
HIV-1 Integrase Catalytic Core Domain F185H Mutant Complexed with BKC-110

PDB-8t52:
HIV-1 Integrase Catalytic Core Domain (CCD) F185H/Y99H/A128T Mutant Complexed with EKC-110

PDB-8t5b:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor EKC-110

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