Chemical Components in the PDB

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3K1 : Summary

Code

3K1

One-letter code

X

Molecule name

5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.2 5-oxidanyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrimidin-6-one

Formula

C11 H8 N6 O2

Formal charge

0

Molecular weight

256.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C(O)=CN=C(c2ccc(c1nnnn1)cc2)N3
SMILES CACTVS 3.385 OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O
Canonical SMILES CACTVS 3.385 OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O

IUPAC InChI

InChI=1S/C11H8N6O2/c18-8-5-12-9(13-11(8)19)6-1-3-7(4-2-6)10-14-16-17-15-10/h1-5,18H,(H,12,13,19)(H,14,15,16,17)

IUPAC InChI key

PZUKKDSOBAHLMG-UHFFFAOYSA-N
3K1

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-28

Last modified at

2014-09-26

Status

Released

Obsoleted

Not Assigned