70J

3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione

Created:	2016-08-05
Last modified:	2018-11-14

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1 entries where 70J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	12

2D diagram of 70J

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Chemical Component Summary
Name	3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
Systematic Name (OpenEye OEToolkits)	3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
Formula	C₂₀ H₂₃ N₃ O₄ S
Molecular Weight	401.479
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
SMILES	OpenEye OEToolkits	2.0.5	CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O
InChI	InChI	1.03	InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3
InChIKey	InChI	1.03	WQSNZLBPHUSAAJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348548

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.