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- ChemComp-EGZ: (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: EGZ
NameName: (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12- ...Name: (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid

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Chemical information

Composition
Formula: C18H25NO13S / Number of atoms: 58 / Formula weight: 495.455 / Formal charge: 0
Others

6g0v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G0V
History
Create componentMar 21, 2018
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / PubChem / 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](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(NC(=O)C2=C1OC3C(S2)C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1

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InChIKey

InChI 1.03KSBRDJCDBWXRJR-MOOBIBRYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6g0v:
Human Galectin-3 in complex with a TF tumor-associated antigen mimetic

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