Chemical Components in the PDB

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BSU : Summary

Code

BSU

One-letter code

X

Molecule name

1,3-DIPHENYLUREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-diphenylurea
OpenEye OEToolkits 1.5.0 1,3-diphenylurea

Formula

C13 H12 N2 O

Formal charge

0

Molecular weight

212.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccccc1)Nc2ccccc2
SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2ccccc2
Canonical SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2ccccc2

IUPAC InChI

InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

IUPAC InChI key

GWEHVDNNLFDJLR-UHFFFAOYSA-N
BSU

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



BSU : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N7 N N7 N N N 0 1.187 -0.047 1.165
2 C8 C C8 N N N 0 0.513 0.01 0.0
3 N9 N N9 N N N 0 1.186 0.058 -1.166
4 O11 O O11 N N N 0 -0.702 0.013 0.0
5 C5 C C5 N Y N 0 0.493 0.01 2.378
6 C4 C C4 N Y N 0 0.951 -0.705 3.477
7 C3 C C3 N Y N 0 0.264 -0.646 4.673
8 C2 C C2 N Y N 0 -0.879 0.124 4.778
9 C1 C C1 N Y N 0 -1.338 0.838 3.686
10 C6 C C6 N Y N 0 -0.651 0.787 2.488
11 C10 C C10 N Y N 0 0.491 -0.008 -2.379
12 C16 C C16 N Y N 0 0.959 0.683 -3.488
13 C15 C C15 N Y N 0 0.271 0.616 -4.684
14 C14 C C14 N Y N 0 -0.883 -0.139 -4.777
15 C13 C C13 N Y N 0 -1.352 -0.829 -3.674
16 C12 C C12 N Y N 0 -0.665 -0.77 -2.477
17 H22 H H22 N N N 0 2.154 -0.128 1.162
18 H23 H H23 N N N 0 2.153 0.138 -1.165
19 H41 H 1H4 N N N 0 1.844 -1.308 3.395
20 H31 H 1H3 N N N 0 0.62 -1.202 5.528
21 H21 H 1H2 N N N 0 -1.414 0.168 5.715
22 H11 H 1H1 N N N 0 -2.231 1.438 3.771
23 H61 H 1H6 N N N 0 -1.01 1.345 1.636
24 H161 H 1H16 N N N 0 1.86 1.274 -3.416
25 H151 H 1H15 N N N 0 0.634 1.154 -5.547
26 H141 H 1H14 N N N 0 -1.42 -0.19 -5.712
27 H131 H 1H13 N N N 0 -2.254 -1.417 -3.749
28 H121 H 1H12 N N N 0 -1.032 -1.309 -1.616



BSU : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N7 C8 N C sing 1.35 N N
2 N7 C5 N C sing 1.4 N N
3 N7 H22 N H sing 0.97 N N
4 C8 N9 C N sing 1.35 N N
5 C8 O11 C O doub 1.22 N N
6 N9 C10 N C sing 1.4 N N
7 N9 H23 N H sing 0.97 N N
8 C5 C4 C C doub 1.39 N Y
9 C5 C6 C C sing 1.39 N Y
10 C4 C3 C C sing 1.38 N Y
11 C4 H41 C H sing 1.08 N N
12 C3 C2 C C doub 1.38 N Y
13 C3 H31 C H sing 1.08 N N
14 C2 C1 C C sing 1.38 N Y
15 C2 H21 C H sing 1.08 N N
16 C1 C6 C C doub 1.38 N Y
17 C1 H11 C H sing 1.08 N N
18 C6 H61 C H sing 1.08 N N
19 C10 C16 C C doub 1.39 N Y
20 C10 C12 C C sing 1.39 N Y
21 C16 C15 C C sing 1.38 N Y
22 C16 H161 C H sing 1.08 N N
23 C15 C14 C C doub 1.38 N Y
24 C15 H151 C H sing 1.08 N N
25 C14 C13 C C sing 1.38 N Y
26 C14 H141 C H sing 1.08 N N
27 C13 C12 C C doub 1.38 N Y
28 C13 H131 C H sing 1.08 N N
29 C12 H121 C H sing 1.08 N N



BSU : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
BSU 2zjf Open in New Window Bound ligand 1 1
BSU 3e85 Open in New Window Bound ligand 4 1
BSU 5ai5 Open in New Window Bound ligand 1 1
BSU 5cw2 Open in New Window Bound ligand 4 1