Chemical Components in the PDB

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53A : Summary

Code

53A

One-letter code

X

Molecule name

ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 5-[(2R)-1-ethoxy-1,3-dioxo-butan-2-yl]sulfanyl-1,2-dihydro-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

Formula

C18 H20 N4 O5 S

Formal charge

0

Molecular weight

404.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
SMILES CACTVS 3.341 CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)SC(C(=O)C)C(=O)OCC
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC

IUPAC InChI

InChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1

IUPAC InChI key

JTPUHTLSVQEMRB-CQSZACIVSA-N
53A

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned