Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y16 : Summary

Code

Y16

One-letter code

X

Molecule name

(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
OpenEye OEToolkits 1.7.6 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Formula

C14 H26 N2 O6

Formal charge

0

Molecular weight

318.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
SMILES CACTVS 3.370 CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)O
Canonical SMILES CACTVS 3.370 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(=O)N)OC)O)O)O

IUPAC InChI

InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1

IUPAC InChI key

AVLHKXXFCITIMH-JXTMJACFSA-N
Y16

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-15

Last modified at

2012-06-17

Status

Released

Obsoleted

Not Assigned