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Summary Geometry Related PDB entries

K18

Summary

Name:	N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
Formula:	C17 H20 N6 O
Formal charge:	0
Formula weight:	324.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
OpenEye OEToolkits	2.0.7	1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1
InChI	InChI	1.03	InChI=1S/C17H20N6O/c1-13-12-14(2)22(21-13)11-10-18-17(24)20-16-8-9-19-23(16)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20,24)
InChIKey	InChI	1.03	RCKSDRHRTDJTNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
SMILES	CACTVS	3.385	Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C

223532

PDB entries from 2024-08-07

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