Chemical Components in the PDB

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B9K : Summary

Code

B9K

One-letter code

X

Molecule name

4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

Formula

C20 H23 N5 O S

Formal charge

0

Molecular weight

381.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4
Canonical SMILES CACTVS 3.385 CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4

IUPAC InChI

InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)

IUPAC InChI key

IATSSYNKRCFJAY-UHFFFAOYSA-N
B9K

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned