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Summary Geometry Related PDB entries

ADB

Summary

Name:	4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
Formula:	C16 H10 Cl2 N6 O
Formal charge:	0
Formula weight:	373.196 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile
OpenEye OEToolkits	1.5.0	4-[[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1
SMILES	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl
InChI	InChI	1.03	InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
InChIKey	InChI	1.03	NFNNMVVXXITVGD-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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