MJ7

5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine

Created:	2019-04-04
Last modified:	2019-04-17

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3 entries where MJ7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	4
Bond Count	73
Aromatic Bond Count	22

2D diagram of MJ7

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Chemical Component Summary
Name	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[4-[[3-(4-chlorophenyl)phenyl]methylamino]butylsulfanylmethyl]oxolane-3,4-diol
Formula	C₂₇ H₃₁ Cl N₆ O₃ S
Molecular Weight	555.091
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChI	InChI	1.03	InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
InChIKey	InChI	1.03	UDFJXRJYAZANFF-VBHAUSMQSA-N

Related Resource References

Resource Name	Reference
PubChem	137796783

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.