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Summary Geometry Related PDB entries

4L1

Summary

Name:	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
Formula:	C24 H23 N7
Formal charge:	0
Formula weight:	409.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
OpenEye OEToolkits	1.9.2	5-(4-methylpiperazin-1-yl)-2-(2-pyridin-2-yl-1H-benzimidazol-5-yl)-1H-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(n5)c6ncccc6
InChI	InChI	1.03	InChI=1S/C24H23N7/c1-30-10-12-31(13-11-30)17-6-8-19-22(15-17)28-23(26-19)16-5-7-18-21(14-16)29-24(27-18)20-4-2-3-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
InChIKey	InChI	1.03	QLJMJDOZNAQXQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccccn6
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccccn6

222415

PDB entries from 2024-07-10

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