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MWY : Summary

Code

MWY

One-letter code

X

Molecule name

(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
OpenEye OEToolkits 2.0.7 [(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R},8~{R},14~{R})-4-ethyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[(5-azanyl-1~{H}-1,2,4-triazol-3-yl)sulfanyl]ethanoate

Formula

C24 H38 N4 O4 S

Formal charge

0

Molecular weight

478.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC3(C)CC(OC(CSc1nnc(N)n1)=O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C
SMILES CACTVS 3.385 CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C
Canonical SMILES CACTVS 3.385 CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C

IUPAC InChI

InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1

IUPAC InChI key

FMHQJXGMLMSMLC-WBUYAQKGSA-N
MWY

wwPDB Information

Atom count

71 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned