Chemical Components in the PDB

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B6Q : Summary

Code

B6Q

One-letter code

X

Molecule name

~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide

Formula

C24 H28 N6 O2 S

Formal charge

0

Molecular weight

464.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)N
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)N

IUPAC InChI

InChI=1S/C24H28N6O2S/c1-3-20(31)26-18-6-4-5-16(15-18)21(32)22-23(25)28-24(33-22)27-17-7-9-19(10-8-17)30-13-11-29(2)12-14-30/h4-10,15H,3,11-14,25H2,1-2H3,(H,26,31)(H,27,28)

IUPAC InChI key

FUGOPQDNOXXECF-UHFFFAOYSA-N
B6Q

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-19

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned