Chemical Components in the PDB

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4I9 : Summary

Code

4I9

One-letter code

X

Molecule name

5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
OpenEye OEToolkits 2.0.7 (5-chloranyl-4-methyl-pyridin-3-yl) 1~{H}-indole-4-carboxylate

Formula

C15 H11 Cl N2 O2

Formal charge

0

Molecular weight

286.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
SMILES CACTVS 3.385 Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3
Canonical SMILES CACTVS 3.385 Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3

IUPAC InChI

InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3

IUPAC InChI key

IUYFODOLXCDVEV-UHFFFAOYSA-N
4I9

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-08

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned