Chemical Components in the PDB

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OAG : Summary

Code

OAG

One-letter code

X

Molecule name

6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 6-[[(2,5-dichlorophenyl)amino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

Formula

C14 H12 Cl2 N6

Formal charge

0

Molecular weight

335.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl
Canonical SMILES CACTVS 3.352 Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl

IUPAC InChI

InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)

IUPAC InChI key

RSPDQFOJWPXTPN-UHFFFAOYSA-N
OAG

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned