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- ChemComp-VAW: (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAW
NameName: (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate
Synonyms: methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate

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Chemical information

Composition
Formula: C27H36N2O9 / Number of atoms: 74 / Formula weight: 532.583 / Formal charge: 0
Others

2vaq

Type: non-polymer / PDB classification: HETAIN / Three letter code: VAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VAQ
History
Create componentSep 4, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(\C=C)C2CCNCCc4c3ccccc3nc4
CACTVS 3.341COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](C=C)[CH]1CCNCCc3c[nH]c4ccccc34
OpenEye OEToolkits 1.5.0COC(=O)C1=COC(C(C1CCNCCc2c[nH]c3c2cccc3)C=C)OC4C(C(C(C(O4)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CCNCCc3c[nH]c4ccccc34
OpenEye OEToolkits 1.5.0COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCNCCc2c[nH]c3c2cccc3)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C27H36N2O9/c1-3-16-18(9-11-28-10-8-15-12-29-20-7-5-4-6-17(15)20)19(25(34)35-2)14-36-26(16)38-27-24(33)23(32)22(31)21(13-30)37-27/h3-7,12,14,16,18,21-24,26-33H,1,8-11,13H2,2H3/t16-,18+,21-,22-,23+,24-,26+,27+/m1/s1

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InChIKey

InChI 1.03MYFRJCYMRYXZQB-JVARDMDOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate
OpenEye OEToolkits 1.5.0methyl (4S,5R,6S)-5-ethenyl-4-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate

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PDB entries

Showing all 1 items

PDB-2vaq:
STRUCTURE OF STRICTOSIDINE SYNTHASE IN COMPLEX WITH INHIBITOR

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