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- ChemComp-PZC: (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZC
NameName: (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}- ...Name: (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
Synonyms: acetylated-plazomicin

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Chemical information

Composition
Formula: C27H50N6O11 / Number of atoms: 94 / Formula weight: 634.719 / Formal charge: 0
Others

6vou

Type: non-polymer / PDB classification: HETAIN / Three letter code: PZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VOU
History
Create componentFeb 3, 2020
Modify formulaFeb 5, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 2, 2021
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 12.01CNC1C(COC(C1O)OC3C(O)C(OC2C(CC=C(CNCCO)O2)NC(C)=O)C(N)CC3NC(=O)C(CCN)O)(C)O
CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3OC(=CC[CH]3NC(C)=O)CNCCO)[CH](N)C[CH]2NC(=O)[CH](O)CCN
OpenEye OEToolkits 2.0.7CC(=O)NC1CC=C(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO

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SMILES CANONICAL

CACTVS 3.385CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CC=C(O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)NC(=O)[C@H](CCN)O)N)CNCCO

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InChI

InChI 1.03InChI=1S/C27H50N6O11/c1-13(35)32-16-5-4-14(11-31-8-9-34)42-25(16)43-21-15(29)10-17(33-24(39)18(36)6-7-28)22(19(21)37)44-26-20(38)23(30-3)27(2,40)12-41-26/h4,15-23,25-26,30-31,34,36-38,40H,5-12,28-29H2,1-3H3,(H,32,35)(H,33,39)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m0/s1

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InChIKey

InChI 1.03PALSFHNAOHBRHX-ARRQPEMVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-4-[[(2~{S},3~{R})-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-2-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-6vou:
Aminoglycoside N-2'-Acetyltransferase-Ia [AAC(2')-Ia] in complex with acetylated-plazomicin and CoA

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