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Summary Geometry Related PDB entries

HOE

Summary

Name:	2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Synonyms:	HOECHST 33258
Formula:	C25 H25 N6 O
Formal charge:	1
Formula weight:	425.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)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)c6ccc(O)cc6
SMILES	CACTVS	3.341	C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O
SMILES	OpenEye OEToolkits	1.5.0	C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O
InChI	InChI	1.03	InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1
InChIKey	InChI	1.03	INAAIJLSXJJHOZ-UHFFFAOYSA-O

222415

건을2024-07-10부터공개중

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