Chemical Components in the PDB

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J2T : Summary

Code

J2T

One-letter code

X

Molecule name

N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
OpenEye OEToolkits 1.7.6 N-(2,3-dihydro-1H-inden-5-yl)-[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-amine

Formula

C13 H12 N6

Formal charge

0

Molecular weight

252.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4
SMILES CACTVS 3.370 C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2
Canonical SMILES CACTVS 3.370 C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2

IUPAC InChI

InChI=1S/C13H12N6/c1-2-9-4-5-11(8-10(9)3-1)14-12-6-7-13-15-17-18-19(13)16-12/h4-8H,1-3H2,(H,14,16)

IUPAC InChI key

XUXHXRTXDKMOCI-UHFFFAOYSA-N
J2T

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned