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Summary Geometry Related PDB entries

J7J

Summary

Name:	N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
Formula:	C18 H13 Br Cl N5 O2 S
Formal charge:	0
Formula weight:	478.75 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
OpenEye OEToolkits	2.0.6	1-(5-azanyl-2-chloranyl-pyridin-4-yl)-3-[4-bromanyl-3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-1,2-thiazol-5-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl
InChI	InChI	1.03	InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)
InChIKey	InChI	1.03	SCBJKSKAVQQJMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
SMILES	CACTVS	3.385	Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO

218196

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