3US

N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine

Created:	2014-11-06
Last modified:	2014-12-03

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1 entries where 3US is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	98
Chiral Atom Count	4
Bond Count	101
Aromatic Bond Count	16

2D diagram of 3US

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Chemical Component Summary
Name	N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	N-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-yl-amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]butyl]ethanamide
Formula	C₃₃ H₅₁ N₉ O₅
Molecular Weight	653.815
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C
SMILES	CACTVS	3.385	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
SMILES	OpenEye OEToolkits	1.9.2	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O
Canonical SMILES	CACTVS	3.385	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O
InChI	InChI	1.03	InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1
InChIKey	InChI	1.03	UMDWALJSYFZDHM-QWOIFIOOSA-N

Related Resource References

Resource Name	Reference
PubChem	86280470

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.