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Summary Geometry Related PDB entries

70J

Summary

Name:	3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
Formula:	C20 H23 N3 O4 S
Formal charge:	0
Formula weight:	401.479 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
SMILES	CACTVS	3.385	CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O
SMILES	OpenEye OEToolkits	2.0.5	CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O

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