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- ChemComp-Y1T: (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y1T
NameName: (pentafluorophenyl)methyl (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: C28H24ClF6N7O4 / Number of atoms: 70 / Formula weight: 671.978 / Formal charge: 0
Others

8fm8

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FM8
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)OCc1c(F)c(F)c(F)c(F)c1F)CNC
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCc4c(c(c(c(c4F)F)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)OCc4c(F)c(F)c(F)c(F)c4F)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c(c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl

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InChI

InChI 1.06InChI=1S/C28H24ClF6N7O4/c1-38-8-11-2-4-13-17(6-11)42(28(45)46-10-14-19(31)21(33)23(35)22(34)20(14)32)18(9-39-27(36)37)24(13)41-26(44)25(43)40-12-3-5-15(29)16(30)7-12/h2-7,18,24,38H,8-10H2,1H3,(H,40,43)(H,41,44)(H4,36,37,39)/t18-,24+/m1/s1

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InChIKey

InChI 1.06ZLEHMUPVIABTKG-KOSHJBKYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
OpenEye OEToolkits 2.0.7[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl (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-8fm8:
HIV-1 gp120 complex with CJF-IV-046

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