Chemical Components in the PDB

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29T : Summary

Code

29T

One-letter code

X

Molecule name

8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile
OpenEye OEToolkits 1.7.6 8-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]indolizine-2-carbonitrile

Formula

C21 H16 N4 O4

Formal charge

0

Molecular weight

388.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4
SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N
Canonical SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N

IUPAC InChI

InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)

IUPAC InChI key

UUVBMMWJHPNLHN-UHFFFAOYSA-N
29T

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-13

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned