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- ChemComp-GGT: Trioxacarcin A -

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Basic information

EntryDatabase: PDB chemical components / ID: GGT
NameName: Trioxacarcin A
Synonyms: (1S,2R,3aS,4S,8S,10S,13aS)-13a-[(4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranosyl)oxy]-2-(dimethoxymethyl)-10,12-dihydroxy-7-methoxy-5-methyl-11-oxo-3a,8,9,10,11,13a-hexahydro-4H-spiro[2,4- ...Synonyms: (1S,2R,3aS,4S,8S,10S,13aS)-13a-[(4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranosyl)oxy]-2-(dimethoxymethyl)-10,12-dihydroxy-7-methoxy-5-methyl-11-oxo-3a,8,9,10,11,13a-hexahydro-4H-spiro[2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromene-1,2'-oxiran]-8-yl 4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-xylo-hexopyranoside

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Chemical information

Composition
Formula: C42H52O20 / Number of atoms: 114 / Formula weight: 876.85 / Formal charge: 0
Others

3c2j

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: GGT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C2J
History
Create componentJan 31, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 10.04O=C(OC1C(O)(C)CC(OC1C)OC9c5c(c(O)c4c3OC8(OC2OC(C)C(O)(C(=O)C)C(O)C2)C6OC(OC6c3c(cc4c5OC)C)(C(OC)OC)C87OC7)C(=O)C(O)C9)C
CACTVS 3.341COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[C]29CO9
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C8(CO8)C(O6)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.341COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O8)[C@@]29CO9
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C)(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@@]8(CO8)[C@@](O6)(O7)C(OC)OC)O[C@H]9C[C@H]([C@]([C@@H](O9)C)(C(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C42H52O20/c1-15-10-20-27(31(48)29-28(32(20)51-7)22(11-21(45)30(29)47)58-25-13-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(14-54-39)42(61-34,62-36)37(52-8)53-9)59-24-12-23(46)40(50,17(3)43)18(4)56-24/h10,16,18,21-25,34-37,45-46,48-50H,11-14H2,1-9H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1

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InChIKey

InChI 1.03VVCYZYSLUSSELI-NVJOEFDOSA-N

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PDB entries

Showing all 1 items

PDB-3c2j:
Crystal structure analysis of trioxacarcin A covalently bound to d(AACCGGTT)

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