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Summary Geometry Related PDB entries

A1CTY

Summary

Name:	N-[1-(2-{methyl[2-(4-methylphenoxy)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
Formula:	C24 H28 N4 O4
Formal charge:	0
Formula weight:	436.504 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[1-(2-{methyl[2-(4-methylphenoxy)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxidanylidene-ethyl]pyrazol-4-yl]-3-phenoxy-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)N(C)CCOc1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C24H28N4O4/c1-19-8-10-22(11-9-19)32-15-13-27(2)24(30)18-28-17-20(16-25-28)26-23(29)12-14-31-21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,29)
InChIKey	InChI	1.06	ZVSKMVAWWBSNOY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCOc1ccc(C)cc1)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2
SMILES	CACTVS	3.385	CN(CCOc1ccc(C)cc1)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)OCCN(C)C(=O)Cn2cc(cn2)NC(=O)CCOc3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)OCCN(C)C(=O)Cn2cc(cn2)NC(=O)CCOc3ccccc3

258735

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