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- ChemComp-CGM: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: CGM
NameName: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside

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Chemical information

Composition
Formula: C31H51NO9 / Number of atoms: 92 / Formula weight: 581.738 / Formal charge: 0
Others

6b11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B11
History
Create componentSep 22, 2017
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Metabolights / NMRShiftDB / PubChem / ZINC / 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 12.01C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
CACTVS 3.385CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=CC(=C[CH]1C)C
OpenEye OEToolkits 2.0.6CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C
OpenEye OEToolkits 2.0.6CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)C

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InChI

InChI 1.03InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1

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InChIKey

InChI 1.03FERSDKADYZRIAA-CQGKBTLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.62-[(4~{R},5~{S},6~{S},7~{R},9~{R},11~{E},13~{E},15~{S},16~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-(dimethylamino)-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-16-ethyl-5,9,13,15-tetramethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal

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PDB entries

Showing all 1 items

PDB-6b11:
TylHI in complex with native substrate 23-deoxy-5-O-mycaminosyl-tylonolide (23-DMTL)

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