Chemical Components in the PDB

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1Q4 : Summary

Code

1Q4

One-letter code

X

Molecule name

4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
OpenEye OEToolkits 1.7.6 4-(cyclohexylamino)-7H-pyrido[3,4-d]pyrimidin-8-one

Formula

C13 H16 N4 O

Formal charge

0

Molecular weight

244.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2ncnc(c2C=CN1)NC3CCCCC3
SMILES CACTVS 3.370 O=C1NC=Cc2c(NC3CCCCC3)ncnc12
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O
Canonical SMILES CACTVS 3.370 O=C1NC=Cc2c(NC3CCCCC3)ncnc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O

IUPAC InChI

InChI=1S/C13H16N4O/c18-13-11-10(6-7-14-13)12(16-8-15-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,18)(H,15,16,17)

IUPAC InChI key

FCTPOQHJQPWBOI-UHFFFAOYSA-N
1Q4

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-24

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned