Chemical Components in the PDB

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8TL : Summary

Code

8TL

One-letter code

X

Molecule name

propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

Formula

C20 H35 N3 O5 S

Formal charge

0

Molecular weight

429.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
SMILES OpenEye OEToolkits 2.0.6 CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C
Canonical SMILES CACTVS 3.385 CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H]1C(=O)N2[C@H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C

IUPAC InChI

InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1

IUPAC InChI key

WWMMWXUYOOJAEO-BBWFWOEESA-N
8TL

wwPDB Information

Atom count

64 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-14

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned