Chemical Components in the PDB

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DLR : Summary

Code

DLR

One-letter code

X

Molecule name

(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.7.6 (2R)-2-(1H-indazol-5-yl)-3-(phenylmethyl)-1,3-thiazolidin-4-one

Formula

C17 H15 N3 O S

Formal charge

0

Molecular weight

309.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4
SMILES CACTVS 3.385 O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4
Canonical SMILES CACTVS 3.385 O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH]ncc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[nH]4

IUPAC InChI

InChI=1S/C17H15N3OS/c21-16-11-22-17(20(16)10-12-4-2-1-3-5-12)13-6-7-15-14(8-13)9-18-19-15/h1-9,17H,10-11H2,(H,18,19)/t17-/m1/s1

IUPAC InChI key

UIFSOMZAJQOGHJ-QGZVFWFLSA-N
DLR

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-29

Last modified at

2015-10-02

Status

Released

Obsoleted

Not Assigned