Chemical Components in the PDB

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64E : Summary

Code

64E

One-letter code

X

Molecule name

1-propylisochromeno[3,4-c]pyrazol-5(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
OpenEye OEToolkits 2.0.4 1-propyl-3~{H}-isochromeno[3,4-c]pyrazol-5-one

Formula

C13 H12 N2 O2

Formal charge

0

Molecular weight

228.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(nnc1OC(c3c2cccc3)=O)CCC
SMILES CACTVS 3.385 CCCc1n[nH]c2OC(=O)c3ccccc3c12
SMILES OpenEye OEToolkits 2.0.4 CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
Canonical SMILES CACTVS 3.385 CCCc1n[nH]c2OC(=O)c3ccccc3c12
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3

IUPAC InChI

InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)

IUPAC InChI key

URRDWILHXUGXPV-UHFFFAOYSA-N
64E

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-25

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned