Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

4M6 : Summary

Code

4M6

One-letter code

X

Molecule name

1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid

Formula

C25 H23 N O3

Formal charge

0

Molecular weight

385.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
SMILES CACTVS 3.385 OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5
Canonical SMILES CACTVS 3.385 OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5

IUPAC InChI

InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)

IUPAC InChI key

XOMAOOTVWOCYAD-UHFFFAOYSA-N
4M6

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-15

Last modified at

2015-04-24

Status

Released

Obsoleted

Not Assigned