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Summary Geometry Related PDB entries

185

Summary

Name:	(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
Formula:	C21 H16 Br N5 O2
Formal charge:	0
Formula weight:	450.288 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
OpenEye OEToolkits	1.5.0	4-[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc2)c(c3)C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N
SMILES	CACTVS	3.341	Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N
InChI	InChI	1.03	InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
InChIKey	InChI	1.03	LSIZSSASMKSUIU-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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