English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

4FJ

Summary

Name:	1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
Formula:	C30 H30 F N5 O2
Formal charge:	0
Formula weight:	511.59 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
OpenEye OEToolkits	1.7.6	1-(7-fluoranyl-3-methyl-2-pyridin-2-yl-quinolin-4-yl)-6-morpholin-4-yl-spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
InChI	InChI	1.03	InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
InChIKey	InChI	1.03	JZYCUVQYCHLFBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
SMILES	CACTVS	3.370	Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7

222926

PDB entries from 2024-07-24

PDB statistics

PDBj update info

Contact PDBj

numon