Chemical Components in the PDB

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9D6 : Summary

Code

9D6

One-letter code

X

Molecule name

N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide

Formula

C23 H28 N4 O2 S

Formal charge

0

Molecular weight

424.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3c(N=CNC3=O)sc4)=O)CC
SMILES CACTVS 3.385 CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4
Canonical SMILES CACTVS 3.385 CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4

IUPAC InChI

InChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)

IUPAC InChI key

VDWQEXVBMIBDPI-UHFFFAOYSA-N
9D6

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2019-03-01

Status

Released

Obsoleted

Not Assigned