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Summary Geometry Related PDB entries

FJY

Summary

Name:	4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
Formula:	C29 H29 F N4 O
Formal charge:	0
Formula weight:	468.565 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
OpenEye OEToolkits	1.7.6	4-[1-(7-fluoranyl-3-methyl-2-pyridin-3-yl-quinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6
InChI	InChI	1.03	InChI=1S/C29H29FN4O/c1-19-27(20-5-4-10-31-17-20)32-25-15-21(30)6-8-23(25)28(19)34-18-29(2,3)24-9-7-22(16-26(24)34)33-11-13-35-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3
InChIKey	InChI	1.03	IGGNGGDYLDZKTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
SMILES	CACTVS	3.370	Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C

222415

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