JSH

prFMN cofactor and cinnamic acid adduct

Created:	2019-03-22
Last modified:	2019-08-28

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1 entries where JSH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	7
Bond Count	86
Aromatic Bond Count	12

2D diagram of JSH

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Chemical Component Summary
Name	prFMN cofactor and cinnamic acid adduct
Formula	C₃₀ H₃₇ N₄ O₉ P
Molecular Weight	628.61
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC(C)(C)c(c1C)c2[N]45)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)c6ccccc6)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C
Canonical SMILES	CACTVS	3.385	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@]34[C@@H](C[C@@H]5CC(C)(C)c(c1C)c2[N@]45)c6ccccc6
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C
InChI	InChI	1.03	InChI=1S/C30H37N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-10,18-19,21-22,25,35-37H,11-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,19+,21+,22-,25+,30+/m1/s1
InChIKey	InChI	1.03	WCKFFLZBWSLRDK-BEFVXGCNSA-N

Related Resource References

Resource Name	Reference
PubChem	138857935

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.