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Summary Geometry Related PDB entries

MS4

Summary

Name:	3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE
Synonyms:	5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate
Formula:	C16 H12 Cl N5 O3 S
Formal charge:	0
Formula weight:	389.816 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
OpenEye OEToolkits	1.6.1	[2-chloro-4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
SMILES_CANONICAL	CACTVS	3.352	N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
SMILES	CACTVS	3.352	N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N
SMILES	OpenEye OEToolkits	1.6.1	c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N
InChI	InChI	1.03	InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
InChIKey	InChI	1.03	ZUTFDMVDCHXOFA-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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