SMM

S-ADENOSYLMETHIONINE METHYL ESTER

Created:	2001-03-13
Last modified:	2024-09-27

Find Related PDB Entry
6 entries where SMM is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	5
Bond Count	56
Aromatic Bond Count	10

2D diagram of SMM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	S-ADENOSYLMETHIONINE METHYL ESTER
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₆ H₂₆ N₆ O₅ S
Molecular Weight	414.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILES	CACTVS	3.341	COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	COC(=O)[C@H](CC[S@H](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChI	InChI	1.03	InChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
InChIKey	InChI	1.03	NAKVRMNIKCRDOL-OPYVMVOTSA-N

Related Resource References

Resource Name	Reference
PubChem	5289379

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.