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Summary Geometry Related PDB entries

IB

Summary

Name:	2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Formula:	C26 H26 I N6 O
Formal charge:	1
Formula weight:	565.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[2'-(3-iodo-4-methoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium
OpenEye OEToolkits	1.5.0	2-(3-iodo-4-methoxy-phenyl)-6-[6-(4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1c(OC)ccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
SMILES	CACTVS	3.341	COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC
SMILES	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC
InChI	InChI	1.03	InChI=1S/C26H25IN6O/c1-32-9-11-33(12-10-32)18-5-7-21-23(15-18)31-26(29-21)17-3-6-20-22(14-17)30-25(28-20)16-4-8-24(34-2)19(27)13-16/h3-8,13-15H,9-12H2,1-2H3,(H,28,30)(H,29,31)/p+1
InChIKey	InChI	1.03	SPTCBHDLCJPQQB-UHFFFAOYSA-O

218853

PDB entries from 2024-04-24

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