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Summary Geometry Related PDB entries

481

Summary

Name:	4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
Formula:	C35 H37 N7 O2
Formal charge:	0
Formula weight:	587.714 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
OpenEye OEToolkits	1.7.6	4-tert-butyl-N-[3-[8-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6
InChI	InChI	1.03	InChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
InChIKey	InChI	1.03	SRCYAPDLHPUGBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCN(CC6)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCN(CC6)C

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