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Summary Geometry Related PDB entries

A1AFU

Summary

Name:	2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
Formula:	C20 H24 Br N3 O
Formal charge:	0
Formula weight:	402.328 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
OpenEye OEToolkits	2.0.7	(6~{a}~{R},9~{R})-5-bromanyl-~{N},~{N}-diethyl-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1
InChI	InChI	1.06	InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
InChIKey	InChI	1.06	VKRAXSZEDRWLAG-SJKOYZFVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
SMILES	CACTVS	3.385	CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c4c(cccc4[nH]c3Br)C2=C1)C
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)C(=O)C1CN(C2Cc3c4c(cccc4[nH]c3Br)C2=C1)C

249697

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