Chemical Components in the PDB

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M6A : Summary

Code

M6A

One-letter code

X

Molecule name

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate (non-preferred name)
OpenEye OEToolkits 1.9.2 [(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,17S)-11-ethyl-2,4,6,8,12,15,15,17-octamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-5-prop-2-ynoxy-10,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl] N-[2-[[N-(methylcarbamoyl)carbamimidoyl]amino]ethyl]carbamate

Formula

C33 H57 N5 O10

Formal charge

0

Molecular weight

683.833 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(N\C(=N)NCCNC(OC2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O
SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O
SMILES OpenEye OEToolkits 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O
Canonical SMILES CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC

IUPAC InChI

InChI=1S/C33H57N5O10/c1-12-16-44-25-20(5)24(46-30(41)37-15-14-36-28(34)38-29(40)35-11)21(6)27(39)45-22(13-2)33(10,43)26-19(4)23(47-31(7,8)48-26)18(3)17-32(25,9)42/h1,18-26,42-43H,13-17H2,2-11H3,(H,37,41)(H4,34,35,36,38,40)/t18-,19+,20+,21-,22-,23+,24+,25-,26-,32-,33-/m1/s1

IUPAC InChI key

SBGLRABPWTXSFY-LHLJHVOGSA-N
M6A

wwPDB Information

Atom count

105 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-16

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned