Chemical Components in the PDB

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RZK : Summary

Code

RZK

One-letter code

X

Molecule name

2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine

Formula

C10 H13 N5 O

Formal charge

0

Molecular weight

219.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2nnn(CCN)n2
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2nnn(n2)CCN
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2nnn(CCN)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2nnn(n2)CCN

IUPAC InChI

InChI=1S/C10H13N5O/c1-16-9-4-2-8(3-5-9)10-12-14-15(13-10)7-6-11/h2-5H,6-7,11H2,1H3

IUPAC InChI key

FHPKDNRSYHKLSG-UHFFFAOYSA-N
RZK

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned



RZK : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C1 N Y N 0 0.581 -0.498 -0.162
2 C11 C C2 N Y N 0 -3.144 -0.798 0.24
3 C12 C C3 N Y N 0 -2.608 1.49 -0.274
4 C15 C C4 N N N 0 4.61 0.636 0.737
5 C16 C C5 N N N 0 -5.781 -0.225 0.368
6 N1 N N1 N Y N 0 1.582 0.323 -0.411
7 N2 N N2 N Y N 0 1.118 -1.711 0.029
8 N4 N N3 N Y N 0 2.395 -1.591 -0.107
9 N5 N N4 N Y N 0 2.673 -0.362 -0.372
10 C6 C C6 N Y N 0 -0.859 -0.146 -0.099
11 C7 C C7 N N N 0 4.018 0.173 -0.595
12 C8 C C8 N Y N 0 -1.268 1.166 -0.333
13 C9 C C9 N Y N 0 -1.807 -1.128 0.182
14 C10 C C10 N Y N 0 -3.548 0.51 0.012
15 N13 N N5 N N N 0 5.959 1.173 0.513
16 O14 O O1 N N N 0 -4.867 0.832 0.069
17 H1 H H1 N N N 0 -3.879 -1.559 0.458
18 H2 H H2 N N N 0 -2.925 2.507 -0.455
19 H3 H H3 N N N 0 3.977 1.412 1.166
20 H4 H H4 N N N 0 4.665 -0.209 1.424
21 H5 H H5 N N N 0 -5.701 -1.0 -0.394
22 H6 H H6 N N N 0 -5.54 -0.648 1.344
23 H7 H H7 N N N 0 -6.798 0.167 0.383
24 H8 H H8 N N N 0 3.964 1.018 -1.282
25 H9 H H9 N N N 0 4.652 -0.603 -1.025
26 H10 H H10 N N N 0 -0.537 1.929 -0.556
27 H11 H H11 N N N 0 -1.493 -2.147 0.355
28 H13 H H13 N N N 0 6.548 0.492 0.057
29 H12 H H12 N N N 0 6.372 1.485 1.38



RZK : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 O14 C O sing 1.43 N N
2 N13 C15 N C sing 1.47 N N
3 C12 C8 C C doub 1.38 N Y
4 C12 C10 C C sing 1.39 N Y
5 C15 C7 C C sing 1.53 N N
6 C8 C6 C C sing 1.39 N Y
7 O14 C10 O C sing 1.36 N N
8 C10 C11 C C doub 1.39 N Y
9 C7 N5 C N sing 1.46 N N
10 N1 N5 N N sing 1.29 N Y
11 N1 C3 N C doub 1.32 N Y
12 N5 N4 N N sing 1.29 N Y
13 C6 C3 C C sing 1.48 N N
14 C6 C9 C C doub 1.39 N Y
15 C3 N2 C N sing 1.34 N Y
16 C11 C9 C C sing 1.38 N Y
17 N4 N2 N N doub 1.29 N Y
18 C11 H1 C H sing 1.08 N N
19 C12 H2 C H sing 1.08 N N
20 C15 H3 C H sing 1.09 N N
21 C15 H4 C H sing 1.09 N N
22 C16 H5 C H sing 1.09 N N
23 C16 H6 C H sing 1.09 N N
24 C16 H7 C H sing 1.09 N N
25 C7 H8 C H sing 1.09 N N
26 C7 H9 C H sing 1.09 N N
27 C8 H10 C H sing 1.08 N N
28 C9 H11 C H sing 1.08 N N
29 N13 H12 N H sing 1.01 N N
30 N13 H13 N H sing 1.01 N N



RZK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RZK 7av1 Open in New Window Bound ligand 1 1