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Summary Geometry Related PDB entries

9W4

Summary

Name:	4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
Formula:	C22 H19 N5 O4 S
Formal charge:	0
Formula weight:	449.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
OpenEye OEToolkits	2.0.6	4-[[2,5-bis(oxidanylidene)imidazol-1-yl]methyl]-~{N}-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(=O)c1ccc(cc1)CN2C(=O)C=NC2=O)c4ccc3nc(sc3c4)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C22H19N5O4S/c28-19-12-23-21(30)27(19)13-14-1-3-15(4-2-14)20(29)24-16-5-6-17-18(11-16)32-22(25-17)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,24,29)
InChIKey	InChI	1.03	DIGDPYANABPQFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4
SMILES	CACTVS	3.385	O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4)N5CCOCC5

218500

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