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Summary Geometry Related PDB entries

E75

Summary

Name:	trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
Formula:	C20 H22 N4 O2
Formal charge:	0
Formula weight:	350.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
OpenEye OEToolkits	1.7.6	4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4
InChI	InChI	1.03	InChI=1S/C20H22N4O2/c1-13-18(19(24-26-13)14-5-3-2-4-6-14)17-11-12-21-20(23-17)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22,23)/t15-,16-
InChIKey	InChI	1.03	HOQWCELNTHTYAP-WKILWMFISA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3
SMILES	CACTVS	3.370	Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[CH](O)CC4)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O

223532

数据于2024-08-07公开中

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