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- ChemComp-9TQ: 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TQ
NameName: 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid

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Chemical information

Composition
Formula: C29H30N2O11S / Number of atoms: 73 / Formula weight: 614.62 / Formal charge: 0
Others

5ofi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9TQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OFI
History
Create componentJul 11, 2017
Initial releaseOct 4, 2017
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

CACTVS 3.385OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=S)NCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=S)NCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O

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InChI

InChI 1.03InChI=1S/C29H30N2O11S/c32-12-22-24(35)25(36)26(37)28(42-22)40-8-7-30-29(43)31-13-1-4-16(19(9-13)27(38)39)23-17-5-2-14(33)10-20(17)41-21-11-15(34)3-6-18(21)23/h1-6,9-10,22-26,28,32-33,35-37H,7-8,11-12H2,(H,38,39)(H2,30,31,43)/t22-,23?,24+,25+,26-,28+/m1/s1

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InChIKey

InChI 1.03VPENXLROBWFVHN-RFDUDFTJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-5ofi:
PllA lectin, Fluorophore carbohydrate complex

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