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- ChemComp-1N: 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1N
NameName: 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine

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Chemical information

Composition
Formula: C28H37N13O2 / Number of atoms: 80 / Formula weight: 587.679 / Formal charge: 0
Others

5mim

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MIM
History
Create componentNov 28, 2016
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=N)N[CH]1C[CH](Nc2ccc(NC(N)=N)cc2)[CH](C[CH]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1NC2CC(C(CC2Oc3ccc(cc3)NC(=N)N)Oc4ccc(cc4)NC(=N)N)NC(=N)N)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)N[C@@H]1C[C@H](Nc2ccc(NC(N)=N)cc2)[C@H](C[C@H]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\Nc1ccc(cc1)N[C@H]2C[C@H]([C@@H](C[C@@H]2Oc3ccc(cc3)N/C(=N\[H])/N)Oc4ccc(cc4)N/C(=N/[H])/N)N/C(=N/[H])/N

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InChI

InChI 1.03InChI=1S/C28H37N13O2/c29-25(30)38-16-3-1-15(2-4-16)37-21-13-22(41-28(35)36)24(43-20-11-7-18(8-12-20)40-27(33)34)14-23(21)42-19-9-5-17(6-10-19)39-26(31)32/h1-12,21-24,37H,13-14H2,(H4,29,30,38)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)/t21-,22+,23-,24+/m0/s1

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InChIKey

InChI 1.03PKMXMBXOZUEHDV-UARRHKHWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine

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PDB entries

Showing all 1 items

PDB-5mim:
Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n

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