N0B

Adenylated Norbornene

Created:	2013-07-01
Last modified:	2013-07-31

Find Related PDB Entry
1 entries where N0B is found as a standalone ligand

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	79
Chiral Atom Count	8
Bond Count	83
Aromatic Bond Count	10

2D diagram of N0B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Adenylated Norbornene
Systematic Name (OpenEye OEToolkits)	[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2R)-2-azanyl-6-[[(1S,4S,5S)-5-bicyclo[2.2.1]hept-2-enyl]methoxycarbonylamino]hexanoate
Formula	C₂₅ H₃₆ N₇ O₁₀ P
Molecular Weight	625.568
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC2CC1C=CC2C1)NCCCCC(N)C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
SMILES	CACTVS	3.385	N[CH](CCCCNC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CCCCNC(=O)OCC4CC5CC4C=C5)N)O)O)N
Canonical SMILES	CACTVS	3.385	N[C@H](CCCCNC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n4cnc5c(N)ncnc45
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OC(=O)[C@@H](CCCCNC(=O)OC[C@H]4C[C@@H]5C[C@H]4C=C5)N)O)O)N
InChI	InChI	1.03	InChI=1S/C25H36N7O10P/c26-16(3-1-2-6-28-25(36)39-9-15-8-13-4-5-14(15)7-13)24(35)42-43(37,38)40-10-17-19(33)20(34)23(41-17)32-12-31-18-21(27)29-11-30-22(18)32/h4-5,11-17,19-20,23,33-34H,1-3,6-10,26H2,(H,28,36)(H,37,38)(H2,27,29,30)/p-1/t13-,14+,15+,16+,17-,19-,20+,23+/m0/s1
InChIKey	InChI	1.03	MYIVZOBPRNLOTH-PEZDGLODSA-M

Related Resource References

Resource Name	Reference
PubChem	137349774

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.