Chemical Components in the PDB

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SLJ : Summary

Code

SLJ

One-letter code

X

Molecule name

5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid

Formula

C18 H20 N4 O3

Formal charge

0

Molecular weight

340.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
SMILES OpenEye OEToolkits 2.0.7 CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
Canonical SMILES CACTVS 3.385 CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O

IUPAC InChI

InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)

IUPAC InChI key

RVGJIJTWOILHDF-UHFFFAOYSA-N
SLJ

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned