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- ChemComp-8EI: (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EI
NameName: (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate

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Chemical information

Composition
Formula: C20H20ClFN6O3 / Number of atoms: 51 / Formula weight: 446.863 / Formal charge: 0
Others

7s76

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S76
History
Create componentSep 16, 2021
Modify formulaOct 4, 2021
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Cn1cnc(COC(=O)NC2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1
CACTVS 3.385Cn1cnc(COC(=O)N[CH]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1
OpenEye OEToolkits 2.0.7Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(=O)OCc4ncn(n4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cnc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1
OpenEye OEToolkits 2.0.7Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)OCc4ncn(n4)C

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InChI

InChI 1.03InChI=1S/C20H20ClFN6O3/c1-27-8-13-12(18(27)19(29)24-11-3-5-15(22)14(21)7-11)4-6-16(13)25-20(30)31-9-17-23-10-28(2)26-17/h3,5,7-8,10,16H,4,6,9H2,1-2H3,(H,24,29)(H,25,30)/t16-/m0/s1

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InChIKey

InChI 1.03XELJQKQGQUNRJT-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate
OpenEye OEToolkits 2.0.7(1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(6~{S})-3-[(3-chloranyl-4-fluoranyl-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate

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PDB entries

Showing all 1 items

PDB-7s76:
HBV CAPSID Y132A WITH COMPOUND 10b AT 2.5A RESOLUTION

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