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Summary Geometry Related PDB entries

HT1

Summary

Name:	2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Synonyms:	HOECHST 33342
Formula:	C27 H28 N6 O
Formal charge:	0
Formula weight:	452.551 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6)CC
SMILES_CANONICAL	CACTVS	3.341	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6
SMILES	CACTVS	3.341	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
SMILES	OpenEye OEToolkits	1.5.0	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
InChI	InChI	1.03	InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKey	InChI	1.03	PRDFBSVERLRRMY-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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