Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BYU : Summary

Code

BYU

One-letter code

X

Molecule name

N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide

Formula

C27 H24 Cl2 N6 O3

Formal charge

0

Molecular weight

551.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

IUPAC InChI

InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)

IUPAC InChI key

ZQYUWUUBHKOFPC-UHFFFAOYSA-N
BYU

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-29

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned