Chemical Components in the PDB

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89E : Summary

Code

89E

One-letter code

X

Molecule name

3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 (8aP)-3-(pyridin-4-yl)-2,4-dihydroindeno[1,2-c]pyrazole
OpenEye OEToolkits 2.0.7 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole

Formula

C15 H11 N3

Formal charge

0

Molecular weight

233.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc2c(Cc3c2n[NH]c3c2ccncc2)cc1
SMILES CACTVS 3.385 C1c2ccccc2c3n[nH]c(c13)c4ccncc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4
Canonical SMILES CACTVS 3.385 C1c2ccccc2c3n[nH]c(c13)c4ccncc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4

IUPAC InChI

InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

IUPAC InChI key

NHOACLCXCKJMAK-UHFFFAOYSA-N
89E

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-13

Last modified at

2021-10-22

Status

Released

Obsoleted

Not Assigned