ENJ

(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid

Created:	2018-01-23
Last modified:	2024-09-27

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3 entries where ENJ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	5
Bond Count	45
Aromatic Bond Count	0

2D diagram of ENJ

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Chemical Component Summary
Name	(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
Systematic Name (OpenEye OEToolkits)	(4~{S})-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-4-sulfo-4~{H}-pyridine-3-carbothioic S-acid
Formula	C₁₂ H₁₆ N O₁₁ P S₃
Molecular Weight	477.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C2)C(S)=O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S
Canonical SMILES	CACTVS	3.385	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S
InChI	InChI	1.03	InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1
InChIKey	InChI	1.03	FKDLUCDJXJAWIJ-ISUQUUIWSA-N

Related Resource References

Resource Name	Reference
PubChem	137349266

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.