Chemical Components in the PDB

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3S1 : Summary

Code

3S1

One-letter code

X

Molecule name

6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.2 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one

Formula

C16 H13 N O2

Formal charge

0

Molecular weight

251.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3ccc(c1ccccc1CO)cc3C=CN2
SMILES CACTVS 3.370 OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
Canonical SMILES CACTVS 3.370 OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O

IUPAC InChI

InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)

IUPAC InChI key

UYPQNXCIONEUFC-UHFFFAOYSA-N
3S1

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-15

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned