English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

K8M

Summary

Name:	(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
Formula:	C24 H19 Cl F3 N3 O2
Formal charge:	0
Formula weight:	473.875 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1
InChIKey	InChI	1.03	BEDJWRJGMARXLZ-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
SMILES	CACTVS	3.385	Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1NC(=O)C2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl

224931

건을2024-09-11부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon