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Summary Geometry Related PDB entries

A1A1W

Summary

Name:	N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
Formula:	C21 H23 F3 N2 O3
Formal charge:	0
Formula weight:	408.414 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[[(2~{R})-4-(1-bicyclo[1.1.1]pentanyl)-5-oxidanylidene-morpholin-2-yl]methyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C21H23F3N2O3/c22-21(23,24)15-3-1-14(2-4-15)20(5-6-20)18(28)25-10-16-11-26(17(27)12-29-16)19-7-13(8-19)9-19/h1-4,13,16H,5-12H2,(H,25,28)/t13-,16-,19-/m1/s1
InChIKey	InChI	1.06	MGXLQVNOTOHKMK-VVFCZOMOSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C(=O)CO3)C45CC(C4)C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2(CC2)C(=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F

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PDB entries from 2024-11-13

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