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Summary Geometry Related PDB entries

NT5

Summary

Name:	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Formula:	C24 H25 F N4 O2
Formal charge:	0
Formula weight:	420.479 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKey	InChI	1.03	NPFDWHQSDBWQLH-QZTJIDSGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
SMILES	CACTVS	3.385	C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4

218500

PDB entries from 2024-04-17

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