Chemical Components in the PDB

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UG4 : Summary

Code

UG4

One-letter code

X

Molecule name

5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
OpenEye OEToolkits 2.0.7 5-azanyl-1-pyridin-3-yl-imidazole-4-carboxamide

Formula

C9 H9 N5 O

Formal charge

0

Molecular weight

203.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccnc1)n2c(c(nc2)C(N)=O)N
SMILES CACTVS 3.385 NC(=O)c1ncn(c2cccnc2)c1N
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)n2cnc(c2N)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ncn(c2cccnc2)c1N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)n2cnc(c2N)C(=O)N

IUPAC InChI

InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-2-1-3-12-4-6/h1-5H,10H2,(H2,11,15)

IUPAC InChI key

WZVCHXNAUQIDJM-UHFFFAOYSA-N
UG4

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-16

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned



UG4 : Atoms of Molecule

Total Number of Atoms: 24
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 -1.608 -0.221 0.045
2 N12 N N1 N Y N 0 -3.438 1.102 0.703
3 C13 C C2 N Y N 0 -4.264 0.369 -0.016
4 C15 C C3 N Y N 0 -2.454 -1.023 -0.716
5 C02 C C4 N Y N 0 0.776 0.408 -0.101
6 C03 C C5 N Y N 0 1.962 -0.295 0.053
7 C04 C C6 N N N 0 3.316 0.25 -0.071
8 C08 C C7 N Y N 0 0.341 -1.702 0.371
9 C11 C C8 N Y N 0 -2.145 0.847 0.75
10 C14 C C9 N Y N 0 -3.805 -0.715 -0.741
11 N01 N N2 N N N 0 0.641 1.747 -0.405
12 N05 N N3 N N N 0 4.384 -0.553 0.106
13 N07 N N4 N Y N 0 1.635 -1.584 0.342
14 N09 N N5 N Y N 0 -0.233 -0.491 0.102
15 O06 O O1 N N N 0 3.477 1.428 -0.334
16 H1 H H1 N N N 0 -5.317 0.61 -0.029
17 H2 H H2 N N N 0 -2.068 -1.863 -1.273
18 H3 H H3 N N N 0 -0.197 -2.615 0.577
19 H4 H H4 N N N 0 -1.498 1.476 1.344
20 H5 H H5 N N N 0 -4.489 -1.31 -1.328
21 H6 H H6 N N N 0 1.43 2.297 -0.534
22 H7 H H7 N N N 0 -0.242 2.139 -0.491
23 H8 H H8 N N N 0 4.256 -1.491 0.315
24 H9 H H9 N N N 0 5.281 -0.192 0.023



UG4 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N01 C02 N C sing 1.38 N N
2 O06 C04 O C doub 1.22 N N
3 C04 N05 C N sing 1.35 N N
4 C04 C03 C C sing 1.46 N N
5 C02 C03 C C doub 1.39 N Y
6 C02 N09 C N sing 1.37 N Y
7 N12 C13 N C doub 1.32 N Y
8 N12 C11 N C sing 1.32 N Y
9 C13 C14 C C sing 1.38 N Y
10 C11 C10 C C doub 1.39 N Y
11 C14 C15 C C doub 1.39 N Y
12 C03 N07 C N sing 1.36 N Y
13 C10 C15 C C sing 1.39 N Y
14 C10 N09 C N sing 1.4 N N
15 N09 C08 N C sing 1.37 N Y
16 N07 C08 N C doub 1.3 N Y
17 C13 H1 C H sing 1.08 N N
18 C15 H2 C H sing 1.08 N N
19 C08 H3 C H sing 1.08 N N
20 C11 H4 C H sing 1.08 N N
21 C14 H5 C H sing 1.08 N N
22 N01 H6 N H sing 0.97 N N
23 N01 H7 N H sing 0.97 N N
24 N05 H8 N H sing 0.97 N N
25 N05 H9 N H sing 0.97 N N



UG4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UG4 6wzs Open in New Window Bound ligand 2 1