Chemical Components in the PDB

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C5Q : Summary

Code

C5Q

One-letter code

X

Molecule name

5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid

Formula

C17 H13 N O4

Formal charge

0

Molecular weight

295.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
SMILES CACTVS 3.385 OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES CACTVS 3.385 OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4

IUPAC InChI

InChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)

IUPAC InChI key

AKNDWQUYZFSAIW-UHFFFAOYSA-N
C5Q

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-05

Last modified at

2013-12-13

Status

Released

Obsoleted

Not Assigned