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Summary Geometry Related PDB entries

R11

Summary

Name:	4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
Formula:	C25 H25 N7
Formal charge:	0
Formula weight:	423.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[({1-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-benzimidazol-2-yl}methyl)amino]benzenecarboximidamide
OpenEye OEToolkits	1.5.0	4-[[1-methyl-5-[(2-methylbenzimidazol-1-yl)methyl]benzimidazol-2-yl]methylamino]benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[N@H]=C(N)c1ccc(cc1)NCc3nc2cc(ccc2n3C)Cn4c5ccccc5nc4C
SMILES_CANONICAL	CACTVS	3.341	Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13
SMILES	CACTVS	3.341	Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)\N
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)N
InChI	InChI	1.03	InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
InChIKey	InChI	1.03	IRKPNOLLMNHSOU-UHFFFAOYSA-N

219515

PDB entries from 2024-05-08

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