Chemical Components in the PDB

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C8W : Summary

Code

C8W

One-letter code

X

Molecule name

4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid

Formula

C20 H19 N5 O5 S

Formal charge

0

Molecular weight

441.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N

IUPAC InChI

InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)

IUPAC InChI key

AOCGBLZWUILERQ-UHFFFAOYSA-N
C8W

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned