4IK

(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid

Created:	2013-01-07
Last modified:	2013-02-08

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2 entries where 4IK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	6
Bond Count	55
Aromatic Bond Count	10

2D diagram of 4IK

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Chemical Component Summary
Name	(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid
Systematic Name (OpenEye OEToolkits)	(2S,5S)-5-(aminomethyl)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-azanyl-hexanoic acid
Formula	C₁₆ H₂₅ N₇ O₅
Molecular Weight	395.414
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.370	NC[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CN)O)O)N
Canonical SMILES	CACTVS	3.370	NC[C@@H](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	1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)CN)O)O)N
InChI	InChI	1.03	InChI=1S/C16H25N7O5/c17-4-7(1-2-8(18)16(26)27)3-9-11(24)12(25)15(28-9)23-6-22-10-13(19)20-5-21-14(10)23/h5-9,11-12,15,24-25H,1-4,17-18H2,(H,26,27)(H2,19,20,21)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKey	InChI	1.03	CPUNUFGYWFHFOF-TVDBPQCTSA-N

Related Resource References

Resource Name	Reference
PubChem	70699439

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