Chemical Components in the PDB

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Q7L : Summary

Code

Q7L

One-letter code

X

Molecule name

(3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole
OpenEye OEToolkits 2.0.7 3-(1,3-benzodioxol-5-yl)-1~{H}-pyrazole

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc2OCOc12)c1cc[NH]n1
SMILES CACTVS 3.385 C1Oc2ccc(cc2O1)c3cc[nH]n3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3cc[nH]n3)OCO2
Canonical SMILES CACTVS 3.385 C1Oc2ccc(cc2O1)c3cc[nH]n3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3cc[nH]n3)OCO2

IUPAC InChI

InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)5-7(1)8-3-4-11-12-8/h1-5H,6H2,(H,11,12)

IUPAC InChI key

LOPAFWMOCZGHFX-UHFFFAOYSA-N
Q7L

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned