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Summary Geometry Related PDB entries

2IJ

Summary

Name:	5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Formula:	C24 H24 N4 O3
Formal charge:	0
Formula weight:	416.472 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChI	InChI	1.03	InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1
InChIKey	InChI	1.03	CLMOAHOTUBCRAU-GGMUZDTOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N
SMILES	CACTVS	3.385	NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[CH]4CCCN(C4)C=N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C\N1CCC[C@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)Oc3c(cc(cn3)C4CCCN(C4)C=N)C(=O)N

222415

PDB entries from 2024-07-10

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