Chemical Components in the PDB

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D42 : Summary

Code

D42

One-letter code

X

Molecule name

1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

Synonyms

DPH-042562

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
OpenEye OEToolkits 1.5.0 3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

Formula

C21 H23 N7 O2 S

Formal charge

0

Molecular weight

437.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NN1CCN(C)CC1)Nc2cccc3c2C(=O)c4c(nnc34)c5sc(nc5C)C
SMILES CACTVS 3.341 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C

IUPAC InChI

InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

IUPAC InChI key

KRKQVGZXTNLQSV-UHFFFAOYSA-N
D42

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned