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- ChemComp-Y2K: 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-ch... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2K
NameName: 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate

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Chemical information

Composition
Formula: C23H24ClF4N7O4 / Number of atoms: 63 / Formula weight: 573.928 / Formal charge: 0
Others

8fm4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FM4
History
Create componentDec 27, 2022
Initial releaseApr 5, 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 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl

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InChI

InChI 1.06InChI=1S/C23H24ClF4N7O4/c1-31-8-11-2-4-13-16(6-11)35(22(38)39-10-23(26,27)28)17(9-32-21(29)30)18(13)34-20(37)19(36)33-12-3-5-14(24)15(25)7-12/h2-7,17-18,31H,8-10H2,1H3,(H,33,36)(H,34,37)(H4,29,30,32)/t17-,18+/m1/s1

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InChIKey

InChI 1.06ZQTHNGZNKSRWJH-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
OpenEye OEToolkits 2.0.72,2,2-tris(fluoranyl)ethyl (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate

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PDB entries

Showing all 1 items

PDB-8fm4:
HIV-1 gp120 complex with CJF-IV-047

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