Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MY8 : Summary

Code

MY8

One-letter code

X

Molecule name

Mycinamicin VIII

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-one

Formula

C29 H49 N O6

Formal charge

0

Molecular weight

507.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)[CH](O)C=CC=C[CH]1C
SMILES OpenEye OEToolkits 1.7.6 CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)O)C
Canonical SMILES CACTVS 3.385 CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]1[C@H](/C=C/C=C/[C@H]([C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)O)C

IUPAC InChI

InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-25,27-29,31,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,24+,25+,27+,28+,29-/m0/s1

IUPAC InChI key

ZWHLYXQJICTUSD-JUFBBUGVSA-N
MY8

wwPDB Information

Atom count

85 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-22

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned