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Summary Geometry Related PDB entries

7SD

Summary

Name:	N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
Formula:	C23 H25 N7 O
Formal charge:	0
Formula weight:	415.491 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[(6-azanyl-2,4-dimethyl-pyridin-3-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(c(C)nc(c1)N)CNC(c4cnn(Cc3ccc(Cn2nccc2)cc3)c4)=O
InChI	InChI	1.03	InChI=1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31)
InChIKey	InChI	1.03	OINOKQVNBGAIMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
SMILES	CACTVS	3.385	Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N

218500

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