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Summary Geometry Related PDB entries

A1IX9

Summary

Name:	~{N}-[(1~{S})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-4-carboxamide
Formula:	C25 H24 Cl F3 N4 O2
Formal charge:	0
Formula weight:	504.932 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H24ClF3N4O2/c1-15(22-19(26)4-3-5-21(22)28)31-24(35)25(29)8-10-33(11-9-25)23(34)18-12-16(6-7-20(18)27)17-13-30-32(2)14-17/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)/t15-/m0/s1
InChIKey	InChI	1.06	HLEDGKCLFTZSGP-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl
SMILES	CACTVS	3.385	C[CH](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F

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