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- ChemComp-70B: Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide -

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Basic information

EntryDatabase: PDB chemical components / ID: 70B
NameName: Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide

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Chemical information

Composition
Formula: C28H36N2O12S / Number of atoms: 79 / Formula weight: 624.657 / Formal charge: 0
Others

4blj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 70B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BLJ
History
Create componentMay 3, 2013
Initial releaseMay 14, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO
CACTVS 3.385COc1cccc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH]3O)[CH]2O
OpenEye OEToolkits 1.9.2COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O
OpenEye OEToolkits 1.9.2COc1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O

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InChI

InChI 1.03InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1

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InChIKey

InChI 1.03QBKIEMZLDPHISU-CWKIZLMASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2N-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(3-methoxyphenyl)carbonylamino]-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-3-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-4blj:
Galectin-3c in complex with Bisamido-thiogalactoside derivate 2

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