Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PRC : Summary

Code

PRC

One-letter code

X

Molecule name

N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide

Formula

C22 H18 N6 O

Formal charge

0

Molecular weight

382.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cccnc1)Nc2cc(c(cc2)C)Nc3nc(ccn3)c4cccnc4
SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4
Canonical SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4

IUPAC InChI

InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)

IUPAC InChI key

YWQVBESSYLICRX-UHFFFAOYSA-N
PRC

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned