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Summary Geometry Related PDB entries

58F

Summary

Name:	p-iodo Hoechst
Synonyms:	2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole
Formula:	C25 H23 I N6
Formal charge:	0
Formula weight:	534.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole
OpenEye OEToolkits	1.9.2	2-(4-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(I)ccc(cc1)c2nc3c(n2)ccc(c3)c4nc5c(n4)ccc(c5)N6CCN(CC6)C
InChI	InChI	1.03	InChI=1S/C25H23IN6/c1-31-10-12-32(13-11-31)19-7-9-21-23(15-19)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-5-18(26)6-3-16/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)
InChIKey	InChI	1.03	WSBVZEKIZWIJQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(I)cc6
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(I)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)I
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)I

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