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



3GG : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O21 O O1 N N N 0 1.667 -0.467 -0.163
2 C8 C C1 N N N 0 1.885 0.729 -0.156
3 N7 N N1 N N N 0 3.153 1.183 -0.117
4 C3 C C2 N Y N 0 4.215 0.282 0.025
5 C4 C C3 N Y N 0 5.435 0.542 -0.586
6 C5 C C4 N Y N 0 6.48 -0.349 -0.443
7 C6 C C5 N Y N 0 6.313 -1.499 0.306
8 C1 C C6 N Y N 0 5.1 -1.761 0.914
9 C2 C C7 N Y N 0 4.052 -0.871 0.781
10 N9 N N2 N N N 0 0.858 1.601 -0.194
11 C10 C C8 N Y N 0 -0.458 1.134 -0.143
12 C11 C C9 N Y N 0 -1.428 1.865 0.533
13 C12 C C10 N Y N 0 -2.727 1.406 0.585
14 C13 C C11 N Y N 0 -3.067 0.207 -0.043
15 C14 C C12 N Y N 0 -2.091 -0.524 -0.721
16 C15 C C13 N Y N 0 -0.795 -0.058 -0.774
17 C16 C C14 N Y N 0 -4.46 -0.288 0.011
18 N17 N N3 N Y N 0 -4.933 -1.429 -0.55
19 N18 N N4 N Y N 0 -6.3 -1.46 -0.226
20 N19 N N5 N Y N 0 -6.545 -0.4 0.466
21 N20 N N6 N Y N 0 -5.475 0.293 0.616
22 H1 H H1 N N N 0 3.33 2.134 -0.186
23 H2 H H2 N N N 0 5.565 1.44 -1.171
24 H3 H H3 N N N 0 7.429 -0.147 -0.918
25 H4 H H4 N N N 0 7.133 -2.194 0.415
26 H5 H H5 N N N 0 4.973 -2.661 1.498
27 H6 H H6 N N N 0 3.105 -1.077 1.257
28 H9 H H9 N N N 0 -3.48 1.974 1.11
29 H7 H H7 N N N 0 1.032 2.553 -0.256
30 H8 H H8 N N N 0 -1.164 2.792 1.019
31 H10 H H10 N N N 0 -2.352 -1.453 -1.208
32 H11 H H11 N N N 0 -0.04 -0.624 -1.298
33 H12 H H12 N N N 0 -4.434 -2.083 -1.064



3GG : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C6 C C doub 1.38 N Y
2 C1 C2 C C sing 1.38 N Y
3 C6 C5 C C sing 1.38 N Y
4 C2 C3 C C doub 1.39 N Y
5 C5 C4 C C doub 1.38 N Y
6 O21 C8 O C doub 1.22 N N
7 C3 C4 C C sing 1.39 N Y
8 C3 N7 C N sing 1.4 N N
9 C8 N7 C N sing 1.35 N N
10 C8 N9 C N sing 1.35 N N
11 C15 C14 C C doub 1.38 N Y
12 C15 C10 C C sing 1.39 N Y
13 C14 C13 C C sing 1.4 N Y
14 N9 C10 N C sing 1.4 N N
15 C10 C11 C C doub 1.39 N Y
16 N20 N19 N N sing 1.28 N Y
17 N20 C16 N C doub 1.32 N Y
18 C13 C16 C C sing 1.48 N N
19 C13 C12 C C doub 1.4 N Y
20 N19 N18 N N doub 1.29 N Y
21 C16 N17 C N sing 1.36 N Y
22 C11 C12 C C sing 1.38 N Y
23 N18 N17 N N sing 1.41 N Y
24 N7 H1 N H sing 0.97 N N
25 C4 H2 C H sing 1.08 N N
26 C5 H3 C H sing 1.08 N N
27 C6 H4 C H sing 1.08 N N
28 C1 H5 C H sing 1.08 N N
29 C2 H6 C H sing 1.08 N N
30 N9 H7 N H sing 0.97 N N
31 C11 H8 C H sing 1.08 N N
32 C12 H9 C H sing 1.08 N N
33 C14 H10 C H sing 1.08 N N
34 C15 H11 C H sing 1.08 N N
35 N17 H12 N H sing 0.97 N N



3GG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3GG 4uai Open in New Window Bound ligand 1 1