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- ChemComp-4UH: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,22E,33S,35S,36R,37S)-33-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UH
NameName: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,22E,33S,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3. ...Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,22E,33S,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,22-diene-36-carboxylic acid

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Chemical information

Composition
Formula: C47H83NO17 / Number of atoms: 148 / Formula weight: 934.158 / Formal charge: 0
Others

7shi

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4UH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SHI
History
Create componentJul 14, 2021
Initial releaseMar 9, 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 12.01O=C(O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CCC=CCCCCCCCCCC(OC3OC(C)C(O)C(N)C3O)CC1O2
CACTVS 3.385C[CH]1OC(=O)C[CH](O)C[CH](O)CC[CH](O)[CH](O)C[CH](O)C[C]2(O)C[CH](O)[CH]([CH](C[CH](CCCCCCCCCC=CCC=C[CH](C)[CH](O)[CH]1C)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3O)O2)C(O)=O
OpenEye OEToolkits 2.0.7CC1C=CCC=CCCCCCCCCCC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@H](CCCCCCCCC/C=C/C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)O2)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1/C=C/C/C=C/CCCCCCCCC[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

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InChI

InChI 1.03InChI=1S/C47H83NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h9,11,15,17,27-38,40-44,46,49-54,56-58,61H,5-8,10,12-14,16,18-26,48H2,1-4H3,(H,59,60)/b11-9+,17-15+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

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InChIKey

InChI 1.03ZBNJRUYOHRIOBJ-GEOOHSAFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,22E,33S,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,22-diene-36-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},3~{S},5~{R},6~{R},9~{R},11~{R},15~{S},16~{R},17~{R},18~{S},19~{E},22~{E},33~{S},35~{S},36~{R},37~{S})-33-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-15,16,18-trimethyl-1,3,5,6,9,11,17,37-octakis(oxidanyl)-13-oxidanylidene-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,22-diene-36-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7shi:
Crystal Structure of Cytochrome P450 AmphL from Streptomyces nodosus and the Structural Basis for Substrate Selectivity in Macrolide Metabolizing P450s

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