Chemical Components in the PDB

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3GG : Summary

Code

3GG

One-letter code

X

Molecule name

1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
OpenEye OEToolkits 1.9.2 1-phenyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea

Formula

C14 H12 N6 O

Formal charge

0

Molecular weight

280.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)Nc3ccc(c2nnnn2)cc3
SMILES CACTVS 3.385 O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3
Canonical SMILES CACTVS 3.385 O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3

IUPAC InChI

InChI=1S/C14H12N6O/c21-14(15-11-4-2-1-3-5-11)16-12-8-6-10(7-9-12)13-17-19-20-18-13/h1-9H,(H2,15,16,21)(H,17,18,19,20)

IUPAC InChI key

KTIWLNFSBOCUHG-UHFFFAOYSA-N
3GG

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-14

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned