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- ChemComp-KZD: (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZD
NameName: (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid

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Chemical information

Composition
Formula: C36H44FN3O4 / Number of atoms: 88 / Formula weight: 601.751 / Formal charge: 0
Others

7u2u

Type: non-polymer / PDB classification: HETAIN / Three letter code: KZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U2U
History
Create componentFeb 25, 2022
Initial releaseJun 8, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
CACTVS 3.385Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
OpenEye OEToolkits 2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cn2c(C)c([C@H](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
OpenEye OEToolkits 2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C

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InChI

InChI 1.03InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1

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InChIKey

InChI 1.03ZXUYTEAXOFIVGG-YTTGMZPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7u2u:
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID

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