Chemical Components in the PDB

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Q18 : Summary

Code

Q18

One-letter code

X

Molecule name

(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
OpenEye OEToolkits 1.7.6 (2Z)-7-(azepan-1-ylmethyl)-2-(1H-indol-3-ylmethylidene)-6-oxidanyl-1-benzofuran-3-one

Formula

C24 H24 N2 O3

Formal charge

0

Molecular weight

388.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4ccc(O)c(c4O/C1=C\c3c2ccccc2nc3)CN5CCCCCC5
SMILES CACTVS 3.370 Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c5ccccc45
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O
Canonical SMILES CACTVS 3.370 Oc1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c5ccccc45
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O

IUPAC InChI

InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-

IUPAC InChI key

IARYZBOIUVHJGF-XKZIYDEJSA-N
Q18

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-01

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned