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- ChemComp-BGI: (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: BGI
NameName: (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
Synonyms: Nikkomycin Z

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Chemical information

Composition
Formula: C20H25N5O10 / Number of atoms: 60 / Formula weight: 495.44 / Formal charge: 0
Others

7stn

Type: non-polymer / PDB classification: HETAIN / Three letter code: BGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7STN
History
Create componentNov 15, 2021
Initial releaseJul 13, 2022
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 12.01Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
CACTVS 3.385C[CH]([CH](N)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C(O)=O)[CH](O)c3ccc(O)cn3
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cn1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O)[C@H](O)c3ccc(O)cn3
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](c1ccc(cn1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1

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InChIKey

InChI 1.03WWJFFVUVFNBJTN-VHDFTHOZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(2~{S},3~{S},4~{S})-2-azanyl-3-methyl-4-oxidanyl-4-(5-oxidanylpyridin-2-yl)butanoyl]amino]-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid

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PDB entries

Showing all 4 items

PDB-7stn:
Chitin Synthase 2 from Candida albicans bound to Nikkomycin Z

PDB-7wjo:
CryoEM structure of chitin synthase 1 from Phytophthora sojae complexed with nikkomycin Z

PDB-7xs6:
structure of a membrane-integrated glycosyltransferase with inhibitor

PDB-8k3x:
S. cerevisiae Chs1 in complex with Nikkomycin Z

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