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- ChemComp-18Y: Trioxacarcin A analogue, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: 18Y
NameName: Trioxacarcin A analogue, bound form
Synonyms: (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6- ...Synonyms: (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside

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Chemical information

Composition
Formula: C33H40O14 / Number of atoms: 87 / Formula weight: 660.662 / Formal charge: 0
Others

4hp7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 18Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HP7
History
Create componentNov 8, 2012
Modify nameNov 8, 2012
Initial releaseOct 23, 2013
Modify linking typeMar 3, 2021
Modify synonymsMar 3, 2021
External linksUniChem / ChemSpider / 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 12.01O=C(C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(O)C
CACTVS 3.370COC(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)c7CCCC(=O)c7c(O)c56)[C]2(C)O
OpenEye OEToolkits 1.7.6Cc1cc2c(c(c3c(c2OC)CCCC3=O)O)c4c1C5C6C(O4)(C(C(O5)(O6)C(OC)OC)(C)O)OC7CC(C(C(O7)C)(C(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.370COC(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)c7CCCC(=O)c7c(O)c56)[C@]2(C)O
OpenEye OEToolkits 1.7.6Cc1cc2c(c(c3c(c2OC)CCCC3=O)O)c4c1[C@H]5[C@H]6[C@@](O4)([C@]([C@@](O5)(O6)C(OC)OC)(C)O)O[C@H]7C[C@H]([C@]([C@@H](O7)C)(C(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C33H40O14/c1-13-11-17-23(24(37)22-16(25(17)40-5)9-8-10-18(22)35)26-21(13)27-28-32(45-26,30(4,38)33(46-27,47-28)29(41-6)42-7)44-20-12-19(36)31(39,14(2)34)15(3)43-20/h11,15,19-20,27-29,36-39H,8-10,12H2,1-7H3/t15-,19+,20-,27-,28-,30-,31+,32+,33-/m0/s1

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InChIKey

InChI 1.03VSONDVKNAFWAKH-UEXNXLFMSA-N

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PDB entries

Showing all 1 items

PDB-4hp7:
Trioxacarcin D517 as a product of guanine robbery from d(AACCGGTT)

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