Chemical Components in the PDB

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CT5 : Summary

Code

CT5

One-letter code

X

Molecule name

4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
OpenEye OEToolkits 1.5.0 4-[4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol

Formula

C20 H20 N2 O4

Formal charge

0

Molecular weight

352.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C
SMILES CACTVS 3.341 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
SMILES OpenEye OEToolkits 1.5.0 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
Canonical SMILES CACTVS 3.341 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4

IUPAC InChI

InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

IUPAC InChI key

OWPMENVYXDJDOW-UHFFFAOYSA-N
CT5

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned