Chemical Components in the PDB

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B84 : Summary

Code

B84

One-letter code

X

Molecule name

(2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 11.02 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
OpenEye OEToolkits 1.6.1 (2R)-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

Formula

C26 H33 N5 O4 S2

Formal charge

0

Molecular weight

543.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(N1CCN(C)CC1)c2ccc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC5
SMILES CACTVS 3.352 COc1ccc2nc(NC(=O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC
Canonical SMILES CACTVS 3.352 COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H](CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC

IUPAC InChI

InChI=1S/C26H33N5O4S2/c1-30-13-15-31(16-14-30)37(33,34)20-9-7-19(8-10-20)21(17-18-5-3-4-6-18)24(32)29-26-27-22-11-12-23(35-2)28-25(22)36-26/h7-12,18,21H,3-6,13-17H2,1-2H3,(H,27,29,32)/t21-/m1/s1

IUPAC InChI key

GMGMDWSPSKXMJH-OAQYLSRUSA-N
B84

wwPDB Information

Atom count

70 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned