Chemical Components in the PDB

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5BS : Summary

Code

5BS

One-letter code

X

Molecule name

4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide

Formula

C17 H16 N6 O3 S2

Formal charge

0

Molecular weight

416.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C
SMILES CACTVS 3.385 CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13
SMILES OpenEye OEToolkits 1.9.2 CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)

IUPAC InChI key

YRDHKIFCGOZTGD-UHFFFAOYSA-N
5BS

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-03

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned