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- ChemComp-PGZ: METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: PGZ
NameName: methyl 2-O-[(S)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-{[(4-methylphenyl)carbonyl]amino}-1-thio-beta-D-galactopyranoside

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Chemical information

Composition
Formula: C22H28NO8PS / Number of atoms: 61 / Formula weight: 497.498 / Formal charge: 0
Others

3zxe

Type: non-polymer / PDB classification: HETAIN / Three letter code: PGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZXE
History
Create componentAug 10, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O
CACTVS 3.385CS[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1O[P](O)(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OP(=O)(O)OCc3ccccc3)SC)CO)O

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SMILES CANONICAL

CACTVS 3.385CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P](O)(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O

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InChI

InChI 1.03InChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1

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InChIKey

InChI 1.03IDAWZVIHHBVHNS-QWPXSNKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-O-[(S)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-[(4-methylbenzoyl)amino]-1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(4-methylphenyl)carbonylamino]-2-methylsulfanyl-5-oxidanyl-oxan-3-yl] (phenylmethyl) hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3zxe:
Crystal structure of Human Galectin-7 in complex with a galactose- benzylphosphate inhibitor

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