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Summary Geometry Related PDB entries

IA

Summary

Name:	2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Formula:	C25 H24 I N6
Formal charge:	1
Formula weight:	535.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1cccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
SMILES_CANONICAL	CACTVS	3.341	C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6
SMILES	CACTVS	3.341	C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)I
SMILES	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)I
InChI	InChI	1.03	InChI=1S/C25H23IN6/c1-31-9-11-32(12-10-31)19-6-8-21-23(15-19)30-25(28-21)17-5-7-20-22(14-17)29-24(27-20)16-3-2-4-18(26)13-16/h2-8,13-15H,9-12H2,1H3,(H,27,29)(H,28,30)/p+1
InChIKey	InChI	1.03	ZEXOKHKEQNNOBG-UHFFFAOYSA-O

218500

PDB entries from 2024-04-17

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