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- ChemComp-1YI: N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YI
NameName: N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
Synonyms: LX2761

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Chemical information

Composition
Formula: C32H47N3O6S / Number of atoms: 89 / Formula weight: 601.797 / Formal charge: 0
Others

7wmv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1YI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMV
History
Create componentJan 26, 2022
Initial releaseNov 16, 2022
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 3.385CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)C3C(C(C(C(O3)SC)O)O)O

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SMILES CANONICAL

CACTVS 3.385CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O

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InChI

InChI 1.03InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1

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InChIKey

InChI 1.03BNPZTRDIESRGTC-IXYVTWBDSA-N

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PDB entries

Showing all 1 items

PDB-7wmv:
Structure of human SGLT1-MAP17 complex bound with LX2761

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