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- ChemComp-7IT: N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxyb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IT
NameName: N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

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Chemical information

Composition
Formula: C25H32ClFN6O4 / Number of atoms: 69 / Formula weight: 535.011 / Formal charge: 0
Others

7rsx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RSX
History
Create componentAug 12, 2021
Initial releaseJun 8, 2022
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(cc2C(CCC(O)CO)C1CNC(=N)N)CNC
CACTVS 3.385CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)[CH](CC[CH](O)CO)c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)O

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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)[C@H](CC[C@H](O)CO)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C25H32ClFN6O4/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31)/t15-,16+,19-,22-/m0/s1

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InChIKey

InChI 1.03FZJJRAXEHQBZEC-BXYJTDFISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits 2.0.7~{N}'-[(1~{R},2~{R},3~{S})-3-[(3~{S})-3,4-bis(oxidanyl)butyl]-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

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PDB entries

Showing all 3 items

PDB-7rsx:
HIV-1 gp120 complex with CJF-III-049-S

PDB-7rsz:
HIV-1 gp120 complex with CJF-II-204

PDB-8flz:
HIV-1 gp120 complex with CJF-III-049-S

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