Chemical Components in the PDB

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VI7 : Summary

Code

VI7

One-letter code

X

Molecule name

5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
OpenEye OEToolkits 2.0.7 5-[4-(4-chloranylphenoxy)phenyl]-1~{H}-pyrazol-3-amine

Formula

C15 H12 Cl N3 O

Formal charge

0

Molecular weight

285.728 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1
SMILES CACTVS 3.385 Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C15H12ClN3O/c16-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)14-9-15(17)19-18-14/h1-9H,(H3,17,18,19)

IUPAC InChI key

VORZJDMLVXLYIT-UHFFFAOYSA-N
VI7

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-12

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned



VI7 : 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 -0.374 1.37 1.123
2 C13 C C2 N Y N 0 -3.719 -0.066 0.202
3 C15 C C3 N Y N 0 -5.727 -0.921 -0.286
4 C20 C C4 N Y N 0 -0.453 1.068 -1.264
5 C02 C C5 N Y N 0 4.636 -0.698 0.013
6 C03 C C6 N Y N 0 3.334 -1.157 0.104
7 C04 C C7 N Y N 0 2.28 -0.268 0.023
8 C05 C C8 N Y N 0 4.886 0.654 -0.152
9 C06 C C9 N Y N 0 3.834 1.546 -0.233
10 C07 C C10 N Y N 0 2.528 1.087 -0.148
11 C09 C C11 N Y N 0 0.23 1.47 -0.123
12 C11 C C12 N Y N 0 -1.654 0.871 1.233
13 C12 C C13 N Y N 0 -2.345 0.471 0.089
14 C14 C C14 N Y N 0 -4.508 -0.493 -0.828
15 C19 C C15 N Y N 0 -1.737 0.578 -1.163
16 N16 N N1 N N N 0 -6.81 -1.433 -1.009
17 N17 N N2 N Y N 0 -5.676 -0.77 1.017
18 N18 N N3 N Y N 0 -4.428 -0.231 1.354
19 O08 O O1 N N N 0 1.492 1.963 -0.228
20 CL01 CL CL1 N N N 0 5.959 -1.817 0.113
21 H101 H H1 N N N 0 0.162 1.679 2.009
22 H201 H H2 N N N 0 0.02 1.147 -2.232
23 H031 H H3 N N N 0 3.142 -2.211 0.237
24 H041 H H4 N N N 0 1.264 -0.627 0.094
25 H051 H H5 N N N 0 5.903 1.01 -0.219
26 H061 H H6 N N N 0 4.029 2.6 -0.362
27 H111 H H7 N N N 0 -2.121 0.789 2.203
28 H141 H H8 N N N 0 -4.24 -0.499 -1.875
29 H191 H H9 N N N 0 -2.268 0.265 -2.05
30 H161 H H10 N N N 0 -6.753 -1.515 -1.974
31 H162 H H11 N N N 0 -7.617 -1.705 -0.546
32 H181 H H12 N N N 0 -4.123 -0.014 2.249



VI7 : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O08 C07 O C sing 1.36 N N
2 O08 C09 O C sing 1.36 N N
3 C20 C09 C C doub 1.39 N Y
4 C20 C19 C C sing 1.38 N Y
5 C07 C04 C C doub 1.39 N Y
6 C07 C06 C C sing 1.39 N Y
7 C04 C03 C C sing 1.38 N Y
8 C09 C10 C C sing 1.39 N Y
9 C06 C05 C C doub 1.38 N Y
10 C19 C12 C C doub 1.4 N Y
11 C03 C02 C C doub 1.38 N Y
12 C05 C02 C C sing 1.38 N Y
13 C02 CL01 C CL sing 1.74 N N
14 C10 C11 C C doub 1.38 N Y
15 C12 C11 C C sing 1.4 N Y
16 C12 C13 C C sing 1.48 N N
17 N18 C13 N C sing 1.36 N Y
18 N18 N17 N N sing 1.4 N Y
19 C13 C14 C C doub 1.37 N Y
20 N17 C15 N C doub 1.31 N Y
21 C14 C15 C C sing 1.4 N Y
22 C15 N16 C N sing 1.4 N N
23 C10 H101 C H sing 1.08 N N
24 C20 H201 C H sing 1.08 N N
25 C03 H031 C H sing 1.08 N N
26 C04 H041 C H sing 1.08 N N
27 C05 H051 C H sing 1.08 N N
28 C06 H061 C H sing 1.08 N N
29 C11 H111 C H sing 1.08 N N
30 C14 H141 C H sing 1.08 N N
31 C19 H191 C H sing 1.08 N N
32 N16 H161 N H sing 0.97 N N
33 N16 H162 N H sing 0.97 N N
34 N18 H181 N H sing 0.97 N N



VI7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VI7 8twx Open in New Window Bound ligand 2 1