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Summary Geometry Related PDB entries

4TR

Summary

Name:	2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
Synonyms:	4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Formula:	C16 H13 Br N6 O3 S
Formal charge:	0
Formula weight:	449.282 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
OpenEye OEToolkits	1.5.0	[2-bromo-4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N
SMILES_CANONICAL	CACTVS	3.341	N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br
SMILES	CACTVS	3.341	N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3
InChI	InChI	1.03	InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChIKey	InChI	1.03	GHDKYBCUDPSXGJ-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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