Chemical Components in the PDB

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YKI : Summary

Code

YKI

One-letter code

X

Molecule name

1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
OpenEye OEToolkits 1.7.2 N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

Formula

C27 H18 N6 O

Formal charge

0

Molecular weight

442.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccnc2c1ccn2)NC7c3ccccc3c6c(c4nc5ccncc5n4)cccc67
SMILES CACTVS 3.370 O=C(N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6
Canonical SMILES CACTVS 3.370 O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6

IUPAC InChI

InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1

IUPAC InChI key

UIRMQSUQFQMQHL-XMMPIXPASA-N
YKI

wwPDB Information

Atom count

52 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-27

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned