Chemical Components in the PDB

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0JU : Summary

Code

0JU

One-letter code

X

Molecule name

(4S,5Z)-4-amino-5-iminopentanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,5Z)-4-amino-5-iminopentanamide
OpenEye OEToolkits 1.7.6 (4S)-4-azanyl-5-azanylidene-pentanamide

Formula

C5 H11 N3 O

Formal charge

0

Molecular weight

129.16 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)CCC(C=[N@H])N
SMILES CACTVS 3.370 N[CH](CCC(N)=O)C=N
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N)C(C=N)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCC(N)=O)C=N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C\[C@H](CCC(=O)N)N

IUPAC InChI

InChI=1S/C5H11N3O/c6-3-4(7)1-2-5(8)9/h3-4,6H,1-2,7H2,(H2,8,9)/b6-3-/t4-/m0/s1

IUPAC InChI key

IBIWXPIHBJDWKY-XVZWPQLSSA-N
0JU

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-27

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned



0JU : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -2.579 0.669 0.437
2 NF N NF N N N 0 -3.554 0.484 -0.371
3 CA C CA S N N 0 -1.444 -0.321 0.486
4 N N N N N N 0 -1.691 -1.398 -0.482
5 CB C CB N N N 0 -0.133 0.388 0.137
6 CG C CG N N N 0 1.035 -0.585 0.307
7 CD C CD N N N 0 2.325 0.113 -0.037
8 OE O OE N N N 0 2.312 1.275 -0.384
9 NE N NE N N N 0 3.494 -0.553 0.042
10 H1 H H1 N N Y 0 -2.568 1.536 1.081
11 H2 H H2 N N N 0 -4.283 1.124 -0.405
12 H3 H H3 N N N 0 -1.372 -0.743 1.488
13 H4 H H4 N N N 0 -2.516 -1.923 -0.236
14 H5 H H5 N N Y 0 -1.761 -1.032 -1.42
15 H7 H H7 N N N 0 -0.171 0.733 -0.897
16 H8 H H8 N N N 0 0.0050 1.242 0.8
17 H9 H H9 N N N 0 1.072 -0.93 1.341
18 H10 H H10 N N N 0 0.896 -1.439 -0.356
19 H11 H H11 N N N 0 3.504 -1.482 0.32
20 H12 H H12 N N N 0 4.324 -0.104 -0.18



0JU : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OE CD O C doub 1.2127745 N N
2 NE CD N C sing 1.3477232 N N
3 CD CG C C sing 1.5065324 N N
4 CG CB C C sing 1.5296578 N N
5 CB CA C C sing 1.5307524 N N
6 CA N C N sing 1.4690003 N N
7 CA C C C sing 1.5068928 N N
8 C NF C N doub 1.279732 N N
9 C H1 C H sing 1.0800676 N N
10 NF H2 N H sing 0.9706683 N N
11 CA H3 C H sing 1.0896201 N N
12 N H4 N H sing 1.0083481 N N
13 N H5 N H sing 1.0093067 N N
14 CB H7 C H sing 1.0906993 N N
15 CB H8 C H sing 1.0899216 N N
16 CG H9 C H sing 1.090665 N N
17 CG H10 C H sing 1.0900487 N N
18 NE H11 N H sing 0.9697551 N N
19 NE H12 N H sing 0.9694251 N N



0JU : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
0JU 3vb4 Open in New Window Polymer component 2 1
0JU 3vb5 Open in New Window Polymer component 2 1
0JU 3vb6 Open in New Window Polymer component 2 1
0JU 3vb7 Open in New Window Polymer component 2 1