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Summary Geometry Related PDB entries

K8S

Summary

Name:	(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
Formula:	C23 H19 Cl F2 N2 O3
Formal charge:	0
Formula weight:	444.858 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
OpenEye OEToolkits	2.0.6	(3~{S})-~{N}-(4-chlorophenyl)-5,5-bis(fluoranyl)-1-[3-(furan-2-yl)phenyl]carbonyl-piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2occc2)c3)=O)ccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
InChIKey	InChI	1.03	PMTPYUTZAJWGPE-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)cc4
SMILES	CACTVS	3.385	FC1(F)C[CH](CN(C1)C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(=O)N2CC(CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco4

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건을2024-07-10부터공개중

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