Chemical Components in the PDB

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C0M : Summary

Code

C0M

One-letter code

X

Molecule name

N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide
OpenEye OEToolkits 1.5.0 N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-5,7-dihydro-4H-thieno[5,4-c]pyridin-2-yl]naphthalene-1-carboxamide

Formula

C27 H28 N4 O2 S

Formal charge

0

Molecular weight

472.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5
SMILES CACTVS 3.341 O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N
Canonical SMILES CACTVS 3.341 O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N

IUPAC InChI

InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)

IUPAC InChI key

PRZGSWGFNRYBIP-UHFFFAOYSA-N
C0M

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned