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Summary Geometry Related PDB entries

B5U

Summary

Name:	6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide
Formula:	C27 H34 N6 O2
Formal charge:	0
Formula weight:	474.598 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(3,4-dimethylphenyl)-3-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrazine-2-carboxamide
OpenEye OEToolkits	1.9.2	6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c2nc(c1ccc(c(c1)C)C)cnc2Nc4ccc(OCCCN3CCN(CC3)C)cc4
InChI	InChI	1.03	InChI=1S/C27H34N6O2/c1-19-5-6-21(17-20(19)2)24-18-29-27(25(31-24)26(28)34)30-22-7-9-23(10-8-22)35-16-4-11-33-14-12-32(3)13-15-33/h5-10,17-18H,4,11-16H2,1-3H3,(H2,28,34)(H,29,30)
InChIKey	InChI	1.03	SMJHCUSNBTWDKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
SMILES	CACTVS	3.385	CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3)OCCCN4CCN(CC4)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3)OCCCN4CCN(CC4)C

248636

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