Chemical Components in the PDB

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YKE : Summary

Code

YKE

One-letter code

X

Molecule name

N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide
OpenEye OEToolkits 1.7.2 N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide

Formula

C29 H19 N5 O

Formal charge

0

Molecular weight

453.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c1cccnc1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C=CC=CC=67
SMILES CACTVS 3.370 O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67
SMILES OpenEye OEToolkits 1.7.2 c1cc(c2cccnc2c1)C(=O)NC3=C4C=CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6
Canonical SMILES CACTVS 3.370 O=C(NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(c2cccnc2c1)C(=O)NC3=C4C=CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6

IUPAC InChI

InChI=1S/C29H19N5O/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28/h1-16,22H,(H,32,33)(H,34,35)/t22-/m1/s1

IUPAC InChI key

YDMHGGAKCRWQBD-JOCHJYFZSA-N
YKE

wwPDB Information

Atom count

54 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-26

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned