Chemical Components in the PDB

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K49 : Summary

Code

K49

One-letter code

X

Molecule name

6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 6-cyclopropyl-~{N}-[4-[(2-methyl-2-oxidanyl-propyl)carbamoyl]pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Formula

C23 H25 N7 O3

Formal charge

0

Molecular weight

447.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O
Canonical SMILES CACTVS 3.385 CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O

IUPAC InChI

InChI=1S/C23H25N7O3/c1-23(2,33)12-27-21(31)16-7-8-24-11-19(16)30-22(32)20-18(28-15-9-25-13-26-10-15)6-5-17(29-20)14-3-4-14/h5-11,13-14,28,33H,3-4,12H2,1-2H3,(H,27,31)(H,30,32)

IUPAC InChI key

OPRLZCJBXDOIMR-UHFFFAOYSA-N
K49

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-02

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned