Chemical Components in the PDB

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WAM : Summary

Code

WAM

One-letter code

X

Molecule name

2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.7 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinolin-1-ium-4-carboxamide

Formula

C20 H19 N2 O3

Formal charge

1

Molecular weight

335.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
SMILES CACTVS 3.385 COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C
SMILES OpenEye OEToolkits 2.0.7 C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N

IUPAC InChI

InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1

IUPAC InChI key

VIXQOJJAMXIXBH-UHFFFAOYSA-O
WAM

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-05

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned