Chemical Components in the PDB

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I3H : Summary

Code

I3H

One-letter code

X

Molecule name

9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide

Formula

C20 H15 Cl2 N5 O3

Formal charge

0

Molecular weight

444.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)O)c2nc(c3c(n2)N(C(=O)N3)CCc4ccc(c(c4)Cl)Cl)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)O)c2nc(c3c(n2)N(C(=O)N3)CCc4ccc(c(c4)Cl)Cl)C(=O)N

IUPAC InChI

InChI=1S/C20H15Cl2N5O3/c21-13-5-4-10(8-14(13)22)6-7-27-19-16(25-20(27)30)15(17(23)29)24-18(26-19)11-2-1-3-12(28)9-11/h1-5,8-9,28H,6-7H2,(H2,23,29)(H,25,30)

IUPAC InChI key

ZOEBAQBSIASRNL-UHFFFAOYSA-N
I3H

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned