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- ChemComp-6EK: (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EK
NameName: (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol- ...Name: (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid

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Chemical information

Composition
Formula: C24H35ClN10O10 / Number of atoms: 80 / Formula weight: 659.049 / Formal charge: 0
Others

5iwa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IWA
History
Create componentMar 23, 2016
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
CACTVS 3.385NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH]c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3)C(O)=O
OpenEye OEToolkits 2.0.4c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O
OpenEye OEToolkits 2.0.4c1c([nH]c(n1)N)C[C@@H](C(=O)N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@@H]3[C@H](CCCN3)O

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InChI

InChI 1.03InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1

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InChIKey

InChI 1.03UFNFLYFKIYFJJJ-PLHJXKGHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.4(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},4~{S})-5-aminocarbonyloxy-4-oxidanyl-2-[[(2~{S},3~{S})-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(2-azanyl-1~{H}-imidazol-5-yl)propanoyl]amino]-3-(2-chloranyl-1~{H}-imidazol-5-yl)-3-oxidanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-5iwa:
Crystal structure of the 30S ribosomal subunit from Thermus thermophilus in complex with the GE81112 peptide antibiotic

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