ChemComp-E62: (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)...

Basic information

• Entry: Database: PDB chemical components / ID: E62
• Name: Name: (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

Chemical information

Composition

Formula: C₂₀H₂₇NO₆ / Number of atoms: 54 / Formula weight: 377.431 / Formal charge: 0

Others

5hze

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E62 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HZE

History

Create component	Feb 8, 2016
Initial release	May 3, 2017

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Details

SMILES

• ACDLabs 12.01: CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O)cc(NC)cc2O)=O)C
• CACTVS 3.385: CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[CH](O)[CH](O)CC=Cc2c1
• OpenEye OEToolkits 2.0.4: CC1CCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)OC1C)O)NC)O)O

SMILES CANONICAL

• CACTVS 3.385: CNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
• OpenEye OEToolkits 2.0.4: C[C@@H]1CCC(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[C@H]1C)O)NC)O)O

InChI

• InChI 1.03: InChI=1S/C20H27NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,9-12,15,19,21-22,24-25H,6-8H2,1-3H3/b5-4+/t11-,12+,15+,19+/m1/s1

InChIKey

• InChI 1.03: OGTAOVBFMGEJTQ-FSYYGYTQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
• OpenEye OEToolkits 2.0.4: (2~{E},5~{S},6~{S},10~{R},11~{S})-10,11-dimethyl-17-(methylamino)-5,6,15-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione

PDB entries

Showing all 1 items

PDB-5hze:
Mek1 adopts DFG-out conformation when bound to an analog of E6201.