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Summary Geometry Related PDB entries

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Summary

Name:	N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C17 H11 Cl F2 N6 O2
Formal charge:	0
Formula weight:	404.758 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[5-[2-[bis(fluoranyl)methoxy]-5-chloranyl-phenyl]-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2nn1cccnc1c2C(=O)Nc3cnnc3c4cc(ccc4OC(F)F)Cl
InChI	InChI	1.03	InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
InChIKey	InChI	1.03	KHCFKCPXXJQHMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34
SMILES	CACTVS	3.385	FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4OC(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4OC(F)F)Cl

221716

數據於2024-06-26公開中

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