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Summary Geometry Related PDB entries

DZJ

Summary

Name:	3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
Formula:	C17 H11 Cl N2 O2 S
Formal charge:	0
Formula weight:	342.799 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
OpenEye OEToolkits	2.0.6	8-chloranyl-2-oxidanyl-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
InChI	InChI	1.03	InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKey	InChI	1.03	LTTZBQUWRGBLKU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
SMILES	CACTVS	3.385	OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O

221371

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