Chemical Components in the PDB

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J0W : Summary

Code

J0W

One-letter code

X

Molecule name

(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (E)-3-[4-[(1R)-1-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

Formula

C23 H27 N O3

Formal charge

0

Molecular weight

365.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O

IUPAC InChI

InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1

IUPAC InChI key

WIYPHWOCUFWQTJ-ZWPAVUJESA-N
J0W

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-14

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned