Chemical Components in the PDB

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ML9 : Summary

Code

ML9

One-letter code

X

Molecule name

2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.0 2-azanyl-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methyl-pyrido[2,3-d]pyrimidin-7-one

Formula

C22 H27 N5 O4

Formal charge

0

Molecular weight

425.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c4ccc(OC)nc4
SMILES CACTVS 3.370 COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([CH]4CC[CH](CC4)OCCO)C2=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO
Canonical SMILES CACTVS 3.370 COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](CC4)OCCO)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO

IUPAC InChI

InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-

IUPAC InChI key

XDLYKKIQACFMJG-WKILWMFISA-N
ML9

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned