7MD

5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine

Created:	2011-09-11
Last modified:	2024-10-07

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1 entries where 7MD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	6
Bond Count	64
Aromatic Bond Count	10

2D diagram of 7MD

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Chemical Component Summary
Name	5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	(3S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-azanylpropoxy)phosphoryl]amino]-3-azanyl-4-oxidanylidene-butanoic acid
Formula	C₁₇ H₂₇ N₈ O₉ P
Molecular Weight	518.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.370	NCCCO[P](=O)(NC(=O)[CH](N)CC(O)=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.7.2	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(=O)C(CC(=O)O)N)OCCCN)O)O)N
Canonical SMILES	CACTVS	3.370	NCCCO[P@](=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(NC(=O)[C@H](CC(=O)O)N)OCCCN)O)O)N
InChI	InChI	1.03	InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35+/m0/s1
InChIKey	InChI	1.03	CBRVFFLBHDTTIM-FGNORGMNSA-N

Related Resource References

Resource Name	Reference
PubChem	56643087

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.