YNC

TETRADEC-13-YNOIC ACID - COA THIOESTER

Created:	2012-10-13
Last modified:	2014-09-05

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5 entries where YNC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	121
Chiral Atom Count	5
Bond Count	123
Aromatic Bond Count	10

2D diagram of YNC

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Chemical Component Summary
Name	TETRADEC-13-YNOIC ACID - COA THIOESTER
Systematic Name (OpenEye OEToolkits)	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradec-13-ynethioate
Formula	C₃₅ H₅₈ N₇ O₁₇ P₃ S
Molecular Weight	973.858
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O
Canonical SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O
InChI	InChI	1.03	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKey	InChI	1.03	YPDKCQHYDROOAS-QSGBVPJFSA-N

Related Resource References

Resource Name	Reference
PubChem	72183479

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