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- ChemComp-PCY: Pactamycin -

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Basic information

EntryDatabase: PDB chemical components / ID: PCY
NameName: Pactamycin

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Chemical information

Composition
Formula: C28H38N4O8 / Number of atoms: 78 / Formula weight: 558.623 / Formal charge: 0
Others

1hnx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PCY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HNX
History
Create componentDec 15, 2000
Modify descriptorJun 4, 2011
Modify nameMay 13, 2013
Modify nameOct 7, 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 12.01O=C(c1cc(ccc1)NC2C(O)(C(O)(C(NC(=O)N(C)C)(C2N)C(O)C)C)COC(=O)c3c(cccc3O)C)C
CACTVS 3.385C[CH](O)[C]1(NC(=O)N(C)C)[CH](N)[CH](Nc2cccc(c2)C(C)=O)[C](O)(COC(=O)c3c(C)cccc3O)[C]1(C)O
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O)[C@]1(C)O
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1

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InChIKey

InChI 1.03WVIUOSJLUCTGFK-JUJPXXQGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate
OpenEye OEToolkits 1.7.6[(1S,2R,3R,4S,5S)-4-azanyl-3-(dimethylcarbamoylamino)-5-[(3-ethanoylphenyl)amino]-2-methyl-1,2-bis(oxidanyl)-3-[(1S)-1-oxidanylethyl]cyclopentyl]methyl 2-methyl-6-oxidanyl-benzoate

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PDB entries

Showing all 5 items

PDB-1hnx:
STRUCTURE OF THE THERMUS THERMOPHILUS 30S RIBOSOMAL SUBUNIT IN COMPLEX WITH PACTAMYCIN

PDB-4khp:
Structure of the Thermus thermophilus 30S ribosomal subunit in complex with de-6-MSA-pactamycin

PDB-4u4y:
Crystal structure of Pactamycin bound to the yeast 80S ribosome

PDB-4w2g:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with pactamycin (soaked), mRNA and three deacylated tRNAs in the A, P and E sites

PDB-4w2h:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with pactamycin (co-crystallized), mRNA and deacylated tRNA in the P site

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