Chemical Components in the PDB

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IZG : Summary

Code

IZG

One-letter code

X

Molecule name

3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
OpenEye OEToolkits 1.7.0 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodo-phenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione

Formula

C17 H15 F2 I N4 O4

Formal charge

0

Molecular weight

504.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
SMILES CACTVS 3.370 CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[CH](O)CO)C3=O)F
SMILES OpenEye OEToolkits 1.7.0 CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(CO)O
Canonical SMILES CACTVS 3.370 CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)C[C@H](CO)O

IUPAC InChI

InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

IUPAC InChI key

RCLQNICOARASSR-SECBINFHSA-N
IZG

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned