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Summary Geometry Related PDB entries

WE9

Summary

Name:	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:	C18 H19 Cl N4 O
Formal charge:	0
Formula weight:	342.823 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
OpenEye OEToolkits	2.0.7	3-chloranyl-6-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChI	InChI	1.06	InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey	InChI	1.06	OGUCZBIQSYYWEF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
SMILES	CACTVS	3.385	C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]
SMILES	OpenEye OEToolkits	2.0.7	C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]

223532

數據於2024-08-07公開中

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