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- ChemComp-Y2E: 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2E
NameName: 3,3,3-trifluoropropyl (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: C24H26ClF4N7O4 / Number of atoms: 66 / Formula weight: 587.954 / Formal charge: 0
Others

8fm5

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FM5
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)OCCC(F)(F)F)CNC
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCCC(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)OCCC(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)OCCC(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl

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InChI

InChI 1.06InChI=1S/C24H26ClF4N7O4/c1-32-10-12-2-4-14-17(8-12)36(23(39)40-7-6-24(27,28)29)18(11-33-22(30)31)19(14)35-21(38)20(37)34-13-3-5-15(25)16(26)9-13/h2-5,8-9,18-19,32H,6-7,10-11H2,1H3,(H,34,37)(H,35,38)(H4,30,31,33)/t18-,19+/m1/s1

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InChIKey

InChI 1.06PUALTKTUZNGQRL-MOPGFXCFSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
OpenEye OEToolkits 2.0.73,3,3-tris(fluoranyl)propyl (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-8fm5:
HIV-1 gp120 complex with DY-III-065

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