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Summary Geometry Related PDB entries

KF1

Summary

Name:	N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C21 H16 N6 O2
Formal charge:	0
Formula weight:	384.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[5-(3-methoxynaphthalen-2-yl)-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
InChI	InChI	1.03	InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)
InChIKey	InChI	1.03	LGRPDWKAHUIEOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
SMILES	CACTVS	3.385	COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5

222624

数据于2024-07-17公开中

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