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Summary Geometry Related PDB entries

5N9

Summary

Name:	~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:	C20 H18 Cl F3 N4 O
Formal charge:	0
Formula weight:	422.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H18ClF3N4O/c1-12(2)29-17-4-3-14(7-16(17)21)19-27-10-13(11-28-19)9-26-15-5-6-25-18(8-15)20(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKey	InChI	1.03	FGUVKWPOHXVGKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F

222415

數據於2024-07-10公開中

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