Chemical Components in the PDB

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J84 : Summary

Code

J84

One-letter code

X

Molecule name

1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
OpenEye OEToolkits 2.0.6 2-(2,4-dichlorophenyl)-4-(1~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-3-amine

Formula

C10 H7 Cl2 N7

Formal charge

0

Molecular weight

296.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
SMILES CACTVS 3.385 Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N
Canonical SMILES CACTVS 3.385 Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N

IUPAC InChI

InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)

IUPAC InChI key

PZJPDMQBQCJCAX-UHFFFAOYSA-N
J84

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-21

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned