ChemComp-FSD: amicetin

Basic information

• Entry: Database: PDB chemical components / ID: FSD
• Name: Name: amicetin; Synonyms: (4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-seryl)amino]cyclohexa-1,5-diene-1-carboxamide

Chemical information

Composition

Formula: C₂₉H₄₂N₆O₉ / Number of atoms: 86 / Formula weight: 618.679 / Formal charge: 0

Others

6czr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CZR

History

Create component	Apr 16, 2018
Other modification	Aug 10, 2018
Other modification	Feb 15, 2019
Initial release	Apr 10, 2019
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CC1OC(CCC1OC2C(C(C(C(C)O2)N(C)C)O)O)N4C=CC(NC(=O)c3ccc(cc3)NC(C(C)(CO)N)=O)=NC4=O
• CACTVS 3.385: C[CH]1O[CH](CC[CH]1O[CH]2O[CH](C)[CH]([CH](O)[CH]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C](C)(N)CO)cc4
• OpenEye OEToolkits 2.0.7: CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)C(C)(CO)N)OC4C(C(C(C(O4)C)N(C)C)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4
• OpenEye OEToolkits 2.0.7: C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O

InChI

• InChI 1.03: InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1

InChIKey

• InChI 1.03: HDNVYHWHCVTDIV-ZENIWSRCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide
• OpenEye OEToolkits 2.0.7: 4-[[(2~{S})-2-azanyl-2-methyl-3-oxidanyl-propanoyl]amino]-~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]benzamide

PDB entries

Showing all 1 items

PDB-6czr:
The structure of amicetin bound to the 70S ribosome