Chemical Components in the PDB

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UMV : Summary

Code

UMV

One-letter code

X

Molecule name

methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate
OpenEye OEToolkits 2.0.7 methyl 2-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]ethanoate

Formula

C27 H23 N3 O6

Formal charge

0

Molecular weight

485.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O
SMILES CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N
Canonical SMILES CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N

IUPAC InChI

InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)

IUPAC InChI key

NMVRVCAJVLRWGN-UHFFFAOYSA-N
UMV

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-25

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned