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Summary Geometry Related PDB entries

3RJ

Summary

Name:	N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
Formula:	C22 H20 N8
Formal charge:	0
Formula weight:	396.448 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
OpenEye OEToolkits	1.9.2	N2-(3H-benzimidazol-5-yl)-N4-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6
InChI	InChI	1.03	InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKey	InChI	1.03	DLCOOKRUECVLCI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
SMILES	CACTVS	3.385	C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6

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