Chemical Components in the PDB

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FJY : Summary

Code

FJY

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C29 H29 F N4 O

Formal charge

0

Molecular weight

468.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6
SMILES CACTVS 3.370 Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C
Canonical SMILES CACTVS 3.370 Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C

IUPAC InChI

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

IUPAC InChI key

IGGNGGDYLDZKTR-UHFFFAOYSA-N
FJY

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-20

Last modified at

2012-10-19

Status

Released

Obsoleted

Not Assigned