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Summary Geometry Related PDB entries

JWJ

Summary

Name:	7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole
Formula:	C19 H20 N4 O2 S2
Formal charge:	0
Formula weight:	400.518 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(R)-{3,5-dimethyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methanesulfinyl]-8H-imidazo[4,5-g][1,3]benzothiazole
OpenEye OEToolkits	2.0.7	7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methylsulfinyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c2[NH]1
InChI	InChI	1.03	InChI=1S/C19H20N4O2S2/c1-10(2)25-17-11(3)7-20-15(12(17)4)8-27(24)19-22-13-5-6-14-18(16(13)23-19)26-9-21-14/h5-7,9-10H,8H2,1-4H3,(H,22,23)/t27-/m1/s1
InChIKey	InChI	1.03	IEJGBUCGEJTHJK-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
SMILES	CACTVS	3.385	CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4

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