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Summary Geometry Related PDB entries

WP3

Summary

Name:	N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
Formula:	C20 H18 F N7 O2
Formal charge:	0
Formula weight:	407.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits	2.0.7	~{N}3-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-~{N}4,~{N}4,2-trimethyl-pyrazole-3,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(F)c1)N(C)C
InChI	InChI	1.06	InChI=1S/C20H18FN7O2/c1-26(2)19(30)14-10-22-27(3)17(14)18(29)24-16-7-8-28-11-15(23-20(28)25-16)12-5-4-6-13(21)9-12/h4-11H,1-3H3,(H,23,24,25,29)
InChIKey	InChI	1.06	XMEJNTAYTXPCRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)c4
SMILES	CACTVS	3.385	CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)F

221716

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