Chemical Components in the PDB

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RVN : Summary

Code

RVN

One-letter code

X

Molecule name

5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C17 H11 N O5

Formal charge

0

Molecular weight

309.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2Nc1ccccc1/C2=C\c3ccc4OCOc4c3C(=O)O
SMILES CACTVS 3.385 OC(=O)c1c(ccc2OCOc12)C=C3C(=O)Nc4ccccc34
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=Cc3ccc4c(c3C(=O)O)OCO4)C(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)/C(=C\c3ccc4c(c3C(=O)O)OCO4)/C(=O)N2

IUPAC InChI

InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+

IUPAC InChI key

GQWXHPXXCYSHJK-YRNVUSSQSA-N
RVN

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-20

Last modified at

2014-04-15

Status

Released

Obsoleted

Not Assigned