Chemical Components in the PDB

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Q5W : Summary

Code

Q5W

One-letter code

X

Molecule name

methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate

Formula

C17 H14 O2

Formal charge

0

Molecular weight

250.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(C)=Cc1ccc2cc(ccc2c1)C#C
SMILES OpenEye OEToolkits 2.0.7 CC(=Cc1ccc2cc(ccc2c1)C#C)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)\C(C)=C/c1ccc2cc(ccc2c1)C#C
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC

IUPAC InChI

InChI=1S/C17H14O2/c1-4-13-5-7-16-11-14(6-8-15(16)10-13)9-12(2)17(18)19-3/h1,5-11H,2-3H3/b12-9-

IUPAC InChI key

RTMGYPGQEZWRAY-XFXZXTDPSA-N
Q5W

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-19

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned