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Summary Geometry Related PDB entries

TU7

Summary

Name:	(2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone
Formula:	C17 H15 Cl2 N O2
Formal charge:	0
Formula weight:	336.213 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone
OpenEye OEToolkits	2.0.7	(2,4-dichlorophenyl)-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1ccc(cc1Cl)Cl)(N3CC(c2ccccc2)OCC3)=O
InChI	InChI	1.03	InChI=1S/C17H15Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)20-8-9-22-16(11-20)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2/t16-/m1/s1
InChIKey	InChI	1.03	GMCUGOLAHOHCSS-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3
SMILES	CACTVS	3.385	Clc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl

218500

PDB entries from 2024-04-17

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