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Summary Geometry Related PDB entries

6EJ

Summary

Name:	(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
Formula:	C24 H26 F N5 O3
Formal charge:	0
Formula weight:	451.493 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F
InChI	InChI	1.03	InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
InChIKey	InChI	1.03	SRICOHRDRMZREQ-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
SMILES	CACTVS	3.385	Fc1ccc2C=CC(=O)N3C[CH](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
SMILES	OpenEye OEToolkits	2.0.4	c1cc(c2c3c1C=CC(=O)N3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F

218500

PDB entries from 2024-04-17

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