Chemical Components in the PDB

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BQC : Summary

Code

BQC

One-letter code

X

Molecule name

5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
OpenEye OEToolkits 2.0.6 6-[[2,2-bis(oxidanylidene)-1,3-dihydro-2,1-benzothiazol-5-yl]carbonyl]-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

Formula

C21 H18 N4 O4 S

Formal charge

0

Molecular weight

422.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
Canonical SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5

IUPAC InChI

InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)

IUPAC InChI key

XRENRYGQQDHQAY-UHFFFAOYSA-N
BQC

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-28

Last modified at

2019-05-30

Status

Released

Obsoleted

Not Assigned