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Summary Geometry Related PDB entries

6F2

Summary

Name:	[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
Formula:	C27 H28 Cl N9 O
Formal charge:	0
Formula weight:	530.024 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H28ClN9O/c1-17-21(16-35(3)33-17)25-31-24-23(22(28)13-29-26(24)32-25)20-12-30-37(15-20)14-18-5-4-6-19(11-18)27(38)36-9-7-34(2)8-10-36/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,29,31,32)
InChIKey	InChI	1.03	MBQJFWXFLPQAID-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C

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