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Summary Geometry Related PDB entries

AE8

Summary

Name:	(S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
Formula:	C24 H26 F N5 O4
Formal charge:	0
Formula weight:	467.493 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-({4-[(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}methyl)-3-fluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c3c2c(nc1)C=CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)CC6
InChI	InChI	1.03	InChI=1S/C24H26FN5O4/c25-17-11-28-18-1-2-21(31)30-14-24(32,22(17)23(18)30)13-29-5-3-15(4-6-29)26-10-16-9-19-20(12-27-16)34-8-7-33-19/h1-2,9,11-12,15,26,32H,3-8,10,13-14H2/t24-/m0/s1
InChIKey	InChI	1.03	VJVBZXRLYHVXIQ-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56
SMILES	CACTVS	3.385	O[C]1(CN2CC[CH](CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(CN5c6c4c(cnc6C=CC5=O)F)O
SMILES	OpenEye OEToolkits	1.9.2	c1c(ncc2c1OCCO2)CNC3CCN(CC3)CC4(CN5c6c4c(cnc6C=CC5=O)F)O

223532

PDB entries from 2024-08-07

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