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- ChemComp-1P4: 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1P4
NameName: 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol

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Chemical information

Composition
Formula: C18H30N10O3 / Number of atoms: 61 / Formula weight: 434.496 / Formal charge: 0
Others

4k6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1P4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K6U
History
Create componentApr 18, 2013
Initial releaseOct 22, 2014
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 12.01OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc3nnn(c3)CCCO
CACTVS 3.370OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
OpenEye OEToolkits 1.7.6c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO

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SMILES CANONICAL

CACTVS 3.370OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
OpenEye OEToolkits 1.7.6c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO

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InChI

InChI 1.03InChI=1S/C18H30N10O3/c29-7-1-4-26-13-16(19-22-26)10-25(11-17-14-27(23-20-17)5-2-8-30)12-18-15-28(24-21-18)6-3-9-31/h13-15,29-31H,1-12H2

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InChIKey

InChI 1.03VAKXPQHQQNOUEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
OpenEye OEToolkits 1.7.63-[4-[[bis[[1-(3-oxidanylpropyl)-1,2,3-triazol-4-yl]methyl]amino]methyl]-1,2,3-triazol-1-yl]propan-1-ol

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PDB entries

Showing all 2 items

PDB-4k6u:
Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386

PDB-4k6v:
Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0407

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