Chemical Components in the PDB

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4IJ : Summary

Code

4IJ

One-letter code

X

Molecule name

5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
OpenEye OEToolkits 2.0.7 (5-chloranylpyridin-3-yl) 2,3-dihydro-1~{H}-indole-4-carboxylate

Formula

C14 H11 Cl N2 O2

Formal charge

0

Molecular weight

274.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cnc1)OC(=O)c1cccc2NCCc12
SMILES CACTVS 3.385 Clc1cncc(OC(=O)c2cccc3NCCc23)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl
Canonical SMILES CACTVS 3.385 Clc1cncc(OC(=O)c2cccc3NCCc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl

IUPAC InChI

InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2

IUPAC InChI key

JROSKNTUYSPHGX-UHFFFAOYSA-N
4IJ

wwPDB Information

Atom count

30 (19 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