6IM

acetylamino coenzyme A

Created:	2021-08-09
Last modified:	2025-09-03

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1 entries where 6IM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	90
Chiral Atom Count	5
Bond Count	92
Aromatic Bond Count	10

2D diagram of 6IM

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Chemical Component Summary
Name	acetylamino coenzyme A
Synonyms	(3R)-4-({3-[(2-acetamidoethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Systematic Name (OpenEye OEToolkits)	[[(3~{R})-4-[[3-(2-acetamidoethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₃ H₃₉ N₈ O₁₇ P₃
Molecular Weight	792.52
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
SMILES	CACTVS	3.385	CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)NCCNC(=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)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCNC(=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)O)OP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C23H39N8O17P3/c1-12(32)25-6-7-26-14(33)4-5-27-21(36)18(35)23(2,3)9-45-51(42,43)48-50(40,41)44-8-13-17(47-49(37,38)39)16(34)22(46-13)31-11-30-15-19(24)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H,25,32)(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,24,28,29)(H2,37,38,39)/t13-,16-,17-,18+,22-/m1/s1
InChIKey	InChI	1.03	JFBWXLFTONCRNZ-ZSJPKINUSA-N

Related Resource References

Resource Name	Reference
PubChem	176514203

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.