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Summary Geometry Related PDB entries

LFJ

Summary

Name:	1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one
Formula:	C15 H16 N2 O4
Formal charge:	0
Formula weight:	288.299 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.6	1-[4-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dihydro-2~{H}-1,4-diazepin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCN(C=CC1)C(C)=O)C(=O)c2cc3c(cc2)OCO3
InChI	InChI	1.03	InChI=1S/C15H16N2O4/c1-11(18)16-5-2-6-17(8-7-16)15(19)12-3-4-13-14(9-12)21-10-20-13/h2-5,9H,6-8,10H2,1H3
InChIKey	InChI	1.03	BVVWUNAJSHTQLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3

223532

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