Chemical Components in the PDB

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K1O : Summary

Code

K1O

One-letter code

X

Molecule name

2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-methyl-9-[[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine

Formula

C14 H12 Cl N9

Formal charge

0

Molecular weight

341.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4
Canonical SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4

IUPAC InChI

InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23)

IUPAC InChI key

VMNFBTLKOSIOSF-UHFFFAOYSA-N
K1O

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned