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Summary Geometry Related PDB entries

H0O

Summary

Name:	~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
Formula:	C22 H23 N5 O
Formal charge:	0
Formula weight:	373.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H23N5O/c1-5-20(28)24-16-7-9-17(10-8-16)27-15(4)22(14(3)26-27)21-13(2)6-11-19-18(21)12-23-25-19/h6-12H,5H2,1-4H3,(H,23,25)(H,24,28)
InChIKey	InChI	1.06	QQALNIZCKVOIBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc(cc1)n2c(c(c(n2)C)c3c(ccc4c3c[nH]n4)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc(cc1)n2c(c(c(n2)C)c3c(ccc4c3c[nH]n4)C)C

222624

PDB entries from 2024-07-17

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