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Summary Geometry Related PDB entries

XNM

Summary

Name:	(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
Formula:	C23 H24 Cl N5 O2
Formal charge:	0
Formula weight:	437.922 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
OpenEye OEToolkits	1.7.0	[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
SMILES_CANONICAL	CACTVS	3.370	OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
SMILES	CACTVS	3.370	OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
InChI	InChI	1.03	InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)
InChIKey	InChI	1.03	HMSMXFYWPQNMCE-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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