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Summary Geometry Related PDB entries

087

Summary

Name:	2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
Formula:	C17 H18 Cl3 N5 O2
Formal charge:	0
Formula weight:	430.716 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
OpenEye OEToolkits	1.7.2	2-[4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]piperidin-1-yl]-6-chloranyl-pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
InChI	InChI	1.03	InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)
InChIKey	InChI	1.03	DDZQOAWVENUEIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl
SMILES	CACTVS	3.370	Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl

218500

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