Chemical Components in the PDB

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XHJ : Summary

Code

XHJ

One-letter code

X

Molecule name

(3S)-pyrazolidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-pyrazolidin-3-amine
OpenEye OEToolkits 2.0.7 (3~{S})-pyrazolidin-3-amine

Formula

C3 H9 N3

Formal charge

0

Molecular weight

87.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC1NNCC1
SMILES CACTVS 3.385 N[CH]1CCNN1
SMILES OpenEye OEToolkits 2.0.7 C1CNNC1N
Canonical SMILES CACTVS 3.385 N[C@@H]1CCNN1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CNN[C@@H]1N

IUPAC InChI

InChI=1S/C3H9N3/c4-3-1-2-5-6-3/h3,5-6H,1-2,4H2/t3-/m0/s1

IUPAC InChI key

LVMKSXJAVMOGQR-VKHMYHEASA-N
XHJ

wwPDB Information

Atom count

15 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-16

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned