Chemical Components in the PDB

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JXA : Summary

Code

JXA

One-letter code

X

Molecule name

(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R})-2-[[4-[3,5-bis(chloranyl)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

Formula

C13 H14 Cl2 N4 O2

Formal charge

0

Molecular weight

329.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
SMILES CACTVS 3.385 O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O

IUPAC InChI

InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1

IUPAC InChI key

QVWPLFTVMWIDFF-UPJWGTAASA-N
JXA

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-08

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned