6D4

5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine

Created:	2016-03-16
Last modified:	2017-03-15

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1 entries where 6D4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	5
Bond Count	61
Aromatic Bond Count	10

2D diagram of 6D4

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Chemical Component Summary
Name	5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(2-azanylhydrazinyl)ethyl]amino]-2-azanyl-butanoic acid
Formula	C₁₆ H₂₈ N₁₀ O₅
Molecular Weight	440.458
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CN(CCC(C(O)=O)N)CC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)O)NNN
SMILES	CACTVS	3.385	NNNCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNNN)O)O)N
Canonical SMILES	CACTVS	3.385	NNNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CCNNN)O)O)N
InChI	InChI	1.03	InChI=1S/C16H28N10O5/c17-8(16(29)30)1-3-25(4-2-23-24-19)5-9-11(27)12(28)15(31-9)26-7-22-10-13(18)20-6-21-14(10)26/h6-9,11-12,15,23-24,27-28H,1-5,17,19H2,(H,29,30)(H2,18,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKey	InChI	1.03	VMVULOLZRIEVIA-OPYVMVOTSA-N

Related Resource References

Resource Name	Reference
PubChem	137348452

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.