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Summary Geometry Related PDB entries

45Q

Summary

Name:	N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C23 H28 N6 O
Formal charge:	0
Formula weight:	404.508 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits	2.0.4	~{N}-[3-(4-azanyl-3-methyl-phenyl)-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O
InChI	InChI	1.03	InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
InChIKey	InChI	1.03	BUBLMWQDUODHGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C

218853

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