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Summary Geometry Related PDB entries

YZI

Summary

Name:	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C19 H27 Cl F N5 O2
Formal charge:	0
Formula weight:	411.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S},5~{S})-5-(aminomethyl)-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-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(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChI	InChI	1.06	InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1
InChIKey	InChI	1.06	JAKJXJBBYMLBJM-KBPBESRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)N2C[CH](CN)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)CN
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN

223532

數據於2024-08-07公開中

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