MOD

L-METHIONYL ADENYLATE

Created:	2003-05-30
Last modified:	2011-06-04

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1 entries where MOD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	7
Bond Count	59
Aromatic Bond Count	0

2D diagram of MOD

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Chemical Component Summary
Name	L-METHIONYL ADENYLATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanyl-butyl] hydrogen phosphate
Formula	C₁₅ H₂₇ N₆ O₇ P S
Molecular Weight	466.45
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(OCC(N)CCSC)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O
SMILES	CACTVS	3.341	CSCC[CH](N)CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23
SMILES	OpenEye OEToolkits	1.5.0	CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N
Canonical SMILES	CACTVS	3.341	CSCC[C@H](N)CO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@@H]23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
InChI	InChI	1.03	InChI=1S/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1
InChIKey	InChI	1.03	GJUQRKWTINGHCW-LLTXIYJVSA-N

Related Resource References

Resource Name	Reference
PubChem	137349758

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