Chemical Components in the PDB

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B6H : Summary

Code

B6H

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H30 N6 O3 S

Formal charge

0

Molecular weight

494.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CCN(CC4)C)N
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CCN(CC4)C)N

IUPAC InChI

InChI=1S/C25H30N6O3S/c1-4-21(32)27-17-7-5-16(6-8-17)22(33)23-24(26)29-25(35-23)28-19-10-9-18(15-20(19)34-3)31-13-11-30(2)12-14-31/h5-10,15H,4,11-14,26H2,1-3H3,(H,27,32)(H,28,29)

IUPAC InChI key

SSVRRCACHPATAI-UHFFFAOYSA-N
B6H

wwPDB Information

Atom count

65 (35 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