Chemical Components in the PDB

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UJW : Summary

Code

UJW

One-letter code

X

Molecule name

5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Formula

C13 H15 N3 S

Formal charge

0

Molecular weight

245.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCc1sc(cc1c2ccccc2)C(N)=N
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)c2cc(sc2CCN)C(=N)N
Canonical SMILES CACTVS 3.385 NCCc1sc(cc1c2ccccc2)C(N)=N
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [H]/N=C(\c1cc(c(s1)CCN)c2ccccc2)/N

IUPAC InChI

InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16)

IUPAC InChI key

KHPVBZDLURAJCV-UHFFFAOYSA-N
UJW

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-25

Last modified at

2022-01-20

Status

Released

Obsoleted

Not Assigned



UJW : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 3.107 -2.159 -1.036
2 C13 C C2 N N N 0 0.896 2.039 0.535
3 C02 C C3 N N N 0 -3.595 -0.91 -0.104
4 C03 C C4 N Y N 0 -2.238 -0.359 0.036
5 C04 C C5 N Y N 0 -1.096 -1.077 -0.029
6 C05 C C6 N Y N 0 0.049 -0.311 0.136
7 C06 C C7 N Y N 0 1.414 -0.891 0.101
8 C07 C C8 N Y N 0 2.279 -0.71 1.178
9 C08 C C9 N Y N 0 3.552 -1.242 1.136
10 C09 C C10 N Y N 0 3.963 -1.97 0.034
11 C11 C C11 N Y N 0 1.836 -1.621 -1.009
12 C12 C C12 N Y N 0 -0.18 1.003 0.331
13 C14 C C13 N N N 0 1.31 2.618 -0.82
14 N01 N N1 N N N 0 -4.69 -0.073 -0.025
15 N15 N N2 N N N 0 2.293 3.69 -0.614
16 N17 N N3 N N N 0 -3.764 -2.19 -0.304
17 S16 S S1 N Y N 0 -1.853 1.334 0.306
18 H101 H H1 N N N 0 3.434 -2.724 -1.896
19 H131 H H2 N N N 0 0.514 2.838 1.17
20 H132 H H3 N N N 0 1.76 1.576 1.012
21 H041 H H4 N N N 0 -1.076 -2.144 -0.193
22 H071 H H5 N N N 0 1.958 -0.145 2.041
23 H081 H H6 N N N 0 4.225 -1.099 1.968
24 H091 H H7 N N N 0 4.957 -2.393 0.008
25 H111 H H8 N N N 0 1.169 -1.765 -1.847
26 H142 H H9 N N N 0 1.753 1.831 -1.431
27 H141 H H10 N N N 0 0.433 3.021 -1.326
28 H011 H H11 N N N 0 -4.565 0.877 0.123
29 H1 H H12 N N N 0 3.087 3.357 -0.089
30 H152 H H13 N N N 0 2.582 4.089 -1.494
31 H171 H H16 N N N 0 -4.659 -2.552 -0.396
32 H2 H H15 N N N 0 -5.585 -0.436 -0.117



UJW : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C08 C09 C C doub 1.38 N Y
2 C08 C07 C C sing 1.38 N Y
3 C09 C10 C C sing 1.38 N Y
4 C07 C06 C C doub 1.39 N Y
5 C10 C11 C C doub 1.38 N Y
6 C06 C11 C C sing 1.39 N Y
7 C06 C05 C C sing 1.48 N N
8 N17 C02 N C doub 1.31 N N
9 C04 C05 C C sing 1.39 N Y
10 C04 C03 C C doub 1.35 N Y
11 C05 C12 C C doub 1.35 N Y
12 C02 C03 C C sing 1.47 N N
13 C02 N01 C N sing 1.38 N N
14 C03 S16 C S sing 1.76 N Y
15 C12 S16 C S sing 1.71 N Y
16 C12 C13 C C sing 1.51 N N
17 C13 C14 C C sing 1.53 N N
18 C14 N15 C N sing 1.47 N N
19 C10 H101 C H sing 1.08 N N
20 C13 H131 C H sing 1.09 N N
21 C13 H132 C H sing 1.09 N N
22 C04 H041 C H sing 1.08 N N
23 C07 H071 C H sing 1.08 N N
24 C08 H081 C H sing 1.08 N N
25 C09 H091 C H sing 1.08 N N
26 C11 H111 C H sing 1.08 N N
27 C14 H142 C H sing 1.09 N N
28 C14 H141 C H sing 1.09 N N
29 N01 H011 N H sing 0.97 N N
30 N15 H1 N H sing 1.01 N N
31 N15 H152 N H sing 1.01 N N
32 N17 H171 N H sing 0.97 N N
33 N01 H2 N H sing 0.97 N N



UJW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UJW 7nmw Open in New Window Bound ligand 1 1