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- ChemComp-8P5: azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8P5
NameName: azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

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Chemical information

Composition
Formula: C13H23N4O5 / Number of atoms: 45 / Formula weight: 315.346 / Formal charge: 1
Others

5n6s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8P5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N6S
History
Create componentFeb 16, 2017
Initial releaseMar 1, 2017
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

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N
OpenEye OEToolkits 2.0.6C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N
OpenEye OEToolkits 2.0.6C(CCN=[N+]=N)CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O

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InChI

InChI 1.03InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1

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InChIKey

InChI 1.03AGQBRQFVJQUDGP-MQOZHFKUSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

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PDB entries

Showing all 1 items

PDB-5n6s:
Thermotoga maritima family 1 Glycoside hydrolase complexed with Carba-Cyclophellitol transition state mimic

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