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Summary Geometry Related PDB entries

MVR

Summary

Name:	N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
Formula:	C23 H21 N5 O
Formal charge:	0
Formula weight:	383.446 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(1-methylpyrazol-3-yl)methyl]-2-pyridin-3-yl-~{N}-(4-pyridin-2-ylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)c2ccccn2)n1
InChI	InChI	1.06	InChI=1S/C23H21N5O/c1-27-14-11-20(26-27)17-28(23(29)15-18-5-4-12-24-16-18)21-9-7-19(8-10-21)22-6-2-3-13-25-22/h2-14,16H,15,17H2,1H3
InChIKey	InChI	1.06	SMTCZNNYBUKPMF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1
SMILES	CACTVS	3.385	Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)C(=O)Cc4cccnc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)C(=O)Cc4cccnc4

230444

PDB entries from 2025-01-22

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