Chemical Components in the PDB

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MYL : Summary

Code

MYL

One-letter code

X

Molecule name

Mycalamide A

Systematic names

ProgramVersionName
ACDLabs 11.02 (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
OpenEye OEToolkits 1.6.1 (2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidene-oxan-2-yl]ethanamide

Formula

C24 H41 N O10

Formal charge

0

Molecular weight

503.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NC2OCOC1C(OC)C(C(OC12)CC(O)CO)(C)C)C(O)C3(OC)OC(C)C(C(=C)/C3)C
SMILES CACTVS 3.352 CO[CH]1[CH]2OCO[CH](NC(=O)[CH](O)[C]3(CC(=C)[CH](C)[CH](C)O3)OC)[CH]2O[CH](C[CH](O)CO)C1(C)C
SMILES OpenEye OEToolkits 1.7.0 CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C
Canonical SMILES CACTVS 3.352 CO[C@@H]1[C@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CO)O)(C)C)OC)OCO2)O)OC)C

IUPAC InChI

InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22-,24-/m1/s1

IUPAC InChI key

IJASURGZDJYQGF-RXLGVIKCSA-N
MYL

wwPDB Information

Atom count

76 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-21

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned