Chemical Components in the PDB

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4WP : Summary

Code

4WP

One-letter code

X

Molecule name

methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
OpenEye OEToolkits 1.9.2 methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

Formula

C13 H17 N O2

Formal charge

0

Molecular weight

219.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(Cc2c(C1)cccc2)CCC(=O)OC
SMILES CACTVS 3.385 COC(=O)CCN1CCc2ccccc2C1
SMILES OpenEye OEToolkits 1.9.2 COC(=O)CCN1CCc2ccccc2C1
Canonical SMILES CACTVS 3.385 COC(=O)CCN1CCc2ccccc2C1
Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)CCN1CCc2ccccc2C1

IUPAC InChI

InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3

IUPAC InChI key

LGCHTHNCFDGWBW-UHFFFAOYSA-N
4WP

wwPDB Information

Atom count

33 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-12

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned