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

2IE

Summary

Name:	2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
Formula:	C26 H27 N3 O4
Formal charge:	0
Formula weight:	445.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	2-(4-phenoxyphenoxy)-5-[(3~{R})-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChI	InChI	1.03	InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
InChIKey	InChI	1.03	KPAVXBRYORHPKS-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC(C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon