7L1

S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate

Created:	2016-11-07
Last modified:	2018-08-01

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1 entries where 7L1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	5
Bond Count	91
Aromatic Bond Count	10

2D diagram of 7L1

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Chemical Component Summary
Name	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
Systematic Name (OpenEye OEToolkits)	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate
Formula	C₂₃ H₃₈ N₇ O₁₇ P₃ S
Molecular Weight	809.571
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O
SMILES	CACTVS	3.385	CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey	InChI	1.03	MQSYUKPDTZCOHX-ZSJPKINUSA-N

Related Resource References

Resource Name	Reference
PubChem	134693794

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.