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Summary Geometry Related PDB entries

Z6F

Summary

Name:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C19 H26 Cl F N4 O3
Formal charge:	0
Formula weight:	412.886 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S},5~{R})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)-1-(4-methylpiperazin-1-yl)carbonyl-piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChI	InChI	1.06	InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1
InChIKey	InChI	1.06	YJQIDERPUXKPOK-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CO

227344

數據於2024-11-13公開中

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