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Summary Geometry Related PDB entries

PVP

Summary

Name:	2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
Formula:	C16 H20 Cl N5 O
Formal charge:	0
Formula weight:	333.816 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
OpenEye OEToolkits	1.7.6	2-[4-(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)piperazin-1-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C
InChI	InChI	1.03	InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3
InChIKey	InChI	1.03	NLGYGVCRRXIJRR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3
SMILES	CACTVS	3.370	Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl

223532

PDB entries from 2024-08-07

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