Chemical Components in the PDB

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M38 : Summary

Code

M38

One-letter code

X

Molecule name

4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid
OpenEye OEToolkits 1.5.0 4-(5,11-dioxoindeno[3,2-c]isoquinolin-6-yl)butanoic acid

Formula

C20 H15 N O4

Formal charge

0

Molecular weight

333.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4
SMILES CACTVS 3.341 OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O

IUPAC InChI

InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)

IUPAC InChI key

AHIJTWCJGCWHMT-UHFFFAOYSA-N
M38

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned