A1IZD

(S)-ketoprofenoyl-CoA

Created:	2025-01-22
Last modified:	2025-06-11

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1 entries where A1IZD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	114
Chiral Atom Count	6
Bond Count	118
Aromatic Bond Count	22

2D diagram of A1IZD

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Chemical Component Summary
Name	(S)-ketoprofenoyl-CoA
Synonyms	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-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] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate
Systematic Name (OpenEye OEToolkits)	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-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] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate
Formula	C₃₇ H₄₈ N₇ O₁₈ P₃ S
Molecular Weight	1,003.799
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](C(=O)SCCNC(=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)c4cccc(c4)C(=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	C[C@H](C(=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)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(c4)C(=O)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O
InChI	InChI	1.06	InChI=1S/C37H48N7O18P3S/c1-21(23-10-7-11-24(16-23)28(46)22-8-5-4-6-9-22)36(50)66-15-14-39-26(45)12-13-40-34(49)31(48)37(2,3)18-59-65(56,57)62-64(54,55)58-17-25-30(61-63(51,52)53)29(47)35(60-25)44-20-43-27-32(38)41-19-42-33(27)44/h4-11,16,19-21,25,29-31,35,47-48H,12-15,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t21-,25-,29+,30+,31-,35+/m0/s1
InChIKey	InChI	1.06	LSGSFYULVWAIJK-QWSOWZNZSA-N

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.