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- ChemComp-OTI: 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: OTI
NameName: 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2- ...Name: 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
Synonyms: Linvencorvir

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Chemical information

Composition
Formula: C29H35FN6O5S / Number of atoms: 77 / Formula weight: 598.689 / Formal charge: 0
Others

8i71

Type: non-polymer / PDB classification: HETAD / Three letter code: OTI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I71
History
Create componentFeb 10, 2023
Initial releaseMar 22, 2023
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

CACTVS 3.385CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5C(C4)CN(C5=O)CC(C)(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[C@H]1c4cccc(F)c4C)c5sccn5
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5[C@@H](C4)CN(C5=O)CC(C)(C)C(=O)O

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InChI

InChI 1.06InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1

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InChIKey

InChI 1.06YLJBFYZGSKMBEZ-XNUZUHMRSA-N

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PDB entries

Showing all 1 items

PDB-8i71:
Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM)

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