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Summary Geometry Related PDB entries

9TO

Summary

Name:	N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
Formula:	C19 H16 N6 O
Formal charge:	0
Formula weight:	344.37 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
OpenEye OEToolkits	2.0.6	~{N}-(4-methoxyphenyl)-4-(3-pyridin-3-yl-1~{H}-pyrazol-4-yl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
InChI	InChI	1.03	InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)
InChIKey	InChI	1.03	ANTWQGSNXAZMBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1
SMILES	CACTVS	3.385	COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4

218500

数据于2024-04-17公开中

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