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Summary Geometry Related PDB entries

0M1

Summary

Name:	N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C15 H19 Cl F N3 O4
Formal charge:	0
Formula weight:	359.78 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits	1.7.6	N-[[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N'-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C(=O)NCC2OC(OC2CN)(C)C
InChI	InChI	1.03	InChI=1S/C15H19ClFN3O4/c1-15(2)23-11(6-18)12(24-15)7-19-13(21)14(22)20-8-3-4-9(16)10(17)5-8/h3-5,11-12H,6-7,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m0/s1
InChIKey	InChI	1.03	KUDYRECLZBUMDK-RYUDHWBXSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
SMILES	CACTVS	3.370	CC1(C)O[CH](CN)[CH](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C

248636

PDB entries from 2026-02-04

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