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- ChemComp-WBV: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-... -

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Basic information

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

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Chemical information

Composition
Formula: C27H31ClN4O3 / Number of atoms: 66 / Formula weight: 495.013 / Formal charge: 0
Others

7ke0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WBV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KE0
History
Create componentOct 12, 2020
Initial releaseSep 22, 2021
Modify synonymsJan 25, 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 12.01Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C
CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C

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InChI

InChI 1.03InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1

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InChIKey

InChI 1.03GNRDGAWRAIJOSU-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-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)-2,3,6-trimethyl-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 4 items

PDB-7ke0:
HIV-1 Integrase catalytic core domain complexed with allosteric inhibitor STP03-0404

PDB-8a1q:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir)

PDB-8s9q:
HIV-1 Integrase Catalytic Core Domain (CCD) F185H Mutant Complexed with STP03-0404

PDB-8t5a:
HIV-1 Integrase Catalytic Core Domain (CCD) F185H/Y99H/A128T Mutant Complexed with STP03-0404

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