Chemical Components in the PDB

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MVS : Summary

Code

MVS

One-letter code

X

Molecule name

4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile
OpenEye OEToolkits 2.0.7 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile

Formula

C19 H17 N3 O3

Formal charge

0

Molecular weight

335.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
SMILES CACTVS 3.385 COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N
Canonical SMILES CACTVS 3.385 COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N

IUPAC InChI

InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)

IUPAC InChI key

BLWQIEISIMYCHD-UHFFFAOYSA-N
MVS

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-21

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned