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Summary Geometry Related PDB entries

JSM

Summary

Name:	N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
Formula:	C23 H25 N7 O2
Formal charge:	0
Formula weight:	431.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits	2.0.7	~{N}4,2-dimethyl-~{N}4-[2-(methylamino)ethyl]-~{N}3-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CCNC
InChI	InChI	1.03	InChI=1S/C23H25N7O2/c1-24-10-12-28(2)23(32)18-14-25-29(3)21(18)22(31)26-17-9-11-30-15-19(27-20(30)13-17)16-7-5-4-6-8-16/h4-9,11,13-15,24H,10,12H2,1-3H3,(H,26,31)
InChIKey	InChI	1.03	DRIMVSLLPGICRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
SMILES	CACTVS	3.385	CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.7	CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4)C

223532

数据于2024-08-07公开中

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