Chemical Components in the PDB

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01H : Summary

Code

01H

One-letter code

X

Molecule name

4-hydrazinylbutan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydrazinylbutan-1-amine
OpenEye OEToolkits 1.7.0 4-hydrazinylbutan-1-amine

Formula

C4 H13 N3

Formal charge

0

Molecular weight

103.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCCCNN
SMILES CACTVS 3.370 NCCCCNN
SMILES OpenEye OEToolkits 1.7.0 C(CCNN)CN
Canonical SMILES CACTVS 3.370 NCCCCNN
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CCNN)CN

IUPAC InChI

InChI=1S/C4H13N3/c5-3-1-2-4-7-6/h7H,1-6H2

IUPAC InChI key

VZNAZYIHCOSQCQ-UHFFFAOYSA-N

Is part of

AZL , ALZ
01H

wwPDB Information

Atom count

20 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-22

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned



01H : 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 N1 N N1 N N N 0 3.707 -0.354 -0.014
2 C2 C C2 N N N 0 2.51 0.496 -0.043
3 C3 C C3 N N N 0 1.259 -0.383 0.001
4 C4 C C4 N N N 0 0.012 0.502 -0.029
5 C5 C C5 N N N 0 -1.24 -0.377 0.016
6 N6 N N6 N N N 0 -2.437 0.473 -0.014
7 N7 N N7 N N N 0 -3.648 -0.331 0.028
8 HN11 H HN11 N N N 0 4.548 0.204 -0.043
9 HN12 H HN12 N N N 0 3.702 -0.959 0.794
10 H21A H H21A N N N 0 2.517 1.163 0.819
11 H22A H H22A N N N 0 2.506 1.087 -0.959
12 H31 H H31 N N N 0 1.252 -1.05 -0.861
13 H32 H H32 N N N 0 1.263 -0.974 0.917
14 H41 H H41 N N N 0 0.018 1.169 0.833
15 H42 H H42 N N N 0 0.008 1.093 -0.945
16 H51 H H51 N N N 0 -1.246 -1.044 -0.847
17 H52 H H52 N N N 0 -1.236 -0.968 0.932
18 HN6 H HN6 N N N 0 -2.423 1.144 0.74
19 HN7 H HN7 N N N 0 -4.471 0.253 0.008
20 H2 H H2 N N Y 0 -3.663 -1.002 -0.726



01H : 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 N1 C2 N C sing 1.47 N N
2 N1 HN11 N H sing 1.01 N N
3 N1 HN12 N H sing 1.01 N N
4 C2 C3 C C sing 1.53 N N
5 C2 H21A C H sing 1.09 N N
6 C2 H22A C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C4 C5 C C sing 1.53 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 N6 C N sing 1.47 N N
14 C5 H51 C H sing 1.09 N N
15 C5 H52 C H sing 1.09 N N
16 N6 N7 N N sing 1.45 N N
17 N6 HN6 N H sing 1.01 N N
18 N7 HN7 N H sing 1.01 N N
19 N7 H2 N H sing 1.01 N N



01H : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
01H 1ae8 Open in New Window Sub-component 1 1
01H 1afe Open in New Window Sub-component 1 1