R3J

benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

Created:	2020-01-28
Last modified:	2021-02-24

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2 entries where R3J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	12

2D diagram of R3J

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Chemical Component Summary
Name	benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[2-[4-[2-(2-methoxypyridin-4-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate
Formula	C₂₄ H₂₇ N₅ O₆
Molecular Weight	481.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O)N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O
SMILES	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3ccccc3
Canonical SMILES	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3ccccc3
InChI	InChI	1.03	InChI=1S/C24H27N5O6/c1-24(2,29-23(33)35-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)28-22)20(31)26-12-10-15-9-11-25-17(13-15)34-3/h4-9,11,13,30H,10,12,14H2,1-3H3,(H,26,31)(H,29,33)(H,27,28,32)
InChIKey	InChI	1.03	FTJIBWRYBXLDQU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804520

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.