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Summary Geometry Related PDB entries

IHC

Summary

Name:	{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
Formula:	C19 H13 Cl2 N5 O3 S
Formal charge:	0
Formula weight:	462.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[2-({[5-(2,6-dichlorophenyl)-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-bis(chloranyl)phenyl]-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	Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3
InChI	InChI	1.03	InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)
InChIKey	InChI	1.03	VNZNZAJGDVEIIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
SMILES	CACTVS	3.370	OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl

224931

PDB entries from 2024-09-11

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