Chemical Components in the PDB

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DH1 : Summary

Code

DH1

One-letter code

X

Molecule name

2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy}pentanoic acid
OpenEye OEToolkits 1.5.0 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]pentanoic acid

Formula

C17 H22 N4 O4

Formal charge

0

Molecular weight

346.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N
SMILES CACTVS 3.341 COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O

IUPAC InChI

InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)

IUPAC InChI key

ALDCXILJAYAUTH-UHFFFAOYSA-N
DH1

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned