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Summary Geometry Related PDB entries

XHM

Summary

Name:	6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
Formula:	C26 H24 F N5
Formal charge:	0
Formula weight:	425.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
OpenEye OEToolkits	2.0.7	6-(2-fluoranyl-6-methyl-phenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F
InChI	InChI	1.03	InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3
InChIKey	InChI	1.03	YCDUCYZVJNKJTL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F

222415

数据于2024-07-10公开中

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