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Summary Geometry Related PDB entries

IHA

Summary

Name:	{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
Formula:	C21 H19 N5 O5 S
Formal charge:	0
Formula weight:	453.471 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
OpenEye OEToolkits	1.7.6	2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc1cc2nc(sc2cc1)CNc4nc(c3c(OC)cccc3OC)cnn4
InChI	InChI	1.03	InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
InChIKey	InChI	1.03	CNAYNNSUTSXUJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2
SMILES	CACTVS	3.370	COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC
SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC

221051

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