Chemical Components in the PDB

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OLP : Summary

Code

OLP

One-letter code

X

Molecule name

2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol
OpenEye OEToolkits 1.5.0 2-[[(6Z)-6-(3-chlorophenyl)imino-9-propan-2-yl-3H-purin-2-yl]amino]ethanol

Formula

C16 H19 Cl N6 O

Formal charge

0

Molecular weight

346.815 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3
SMILES CACTVS 3.341 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
SMILES OpenEye OEToolkits 1.5.0 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO
Canonical SMILES CACTVS 3.341 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO

IUPAC InChI

InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

IUPAC InChI key

XZEFMZCNXDQXOZ-UHFFFAOYSA-N
OLP

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned