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- ChemComp-V0A: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trim... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0A
NameName: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
Synonyms: Tirandamycin C

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Chemical information

Composition
Formula: C22H27NO5 / Number of atoms: 55 / Formula weight: 385.453 / Formal charge: 0
Others

6xa2

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XA2
History
Create componentJun 9, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 9, 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 12.01C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C
CACTVS 3.385C[CH](C=C(C)C=CC(O)=C1C(=O)C=NC1=O)[CH]2O[C]3(C)O[CH](CC=C3C)[CH]2C
OpenEye OEToolkits 2.0.7CC1C2CC=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)C=NC3=O)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]2CC=C([C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\3/C(=O)C=NC3=O)/O)C)C

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InChI

InChI 1.03InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1

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InChIKey

InChI 1.03MHIKRZGCDBIVFG-IVGQTCGHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
OpenEye OEToolkits 2.0.7(3~{E})-3-[(2~{E},4~{E},6~{R})-4-methyl-1-oxidanyl-6-[(1~{R},3~{R},4~{S},5~{R})-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione

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PDB entries

Showing all 1 items

PDB-6xa2:
Structure of the tirandamycin C-bound P450 monooxygenase TamI

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