Chemical Components in the PDB

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0C7 : Summary

Code

0C7

One-letter code

X

Molecule name

N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 N4-(2-chlorophenyl)-N2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

Formula

C17 H13 Cl N8

Formal charge

0

Molecular weight

364.792 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4
SMILES CACTVS 3.370 Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl

IUPAC InChI

InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)

IUPAC InChI key

GADYBZMYJCZJLX-UHFFFAOYSA-N
0C7

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-02

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned



0C7 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL2 CL CL2 N N N 0 6.602 0.9 -0.811
2 C02 C C02 N Y N 0 5.666 -0.396 -0.134
3 C03 C C03 N Y N 0 6.203 -1.667 -0.05
4 C04 C C04 N Y N 0 5.457 -2.699 0.489
5 C05 C C05 N Y N 0 4.174 -2.464 0.946
6 C06 C C06 N Y N 0 3.631 -1.196 0.866
7 C07 C C07 N Y N 0 4.378 -0.155 0.33
8 N08 N N08 N N N 0 3.832 1.129 0.247
9 C09 C C09 N Y N 0 2.459 1.294 0.149
10 C10 C C10 N Y N 0 1.895 2.571 0.169
11 C11 C C11 N Y N 0 0.522 2.688 0.069
12 N12 N N12 N Y N 0 -0.214 1.592 -0.043
13 C13 C C13 N Y N 0 0.348 0.392 -0.06
14 N14 N N14 N N N 0 -0.457 -0.729 -0.179
15 C15 C C15 N Y N 0 -1.847 -0.597 -0.144
16 C16 C C16 N Y N 0 -2.637 -1.352 -1.004
17 C17 C C17 N Y N 0 -4.008 -1.225 -0.972
18 C18 C C18 N Y N 0 -4.604 -0.337 -0.075
19 C19 C C19 N Y N 0 -6.076 -0.198 -0.038
20 N20 N N20 N Y N 0 -6.789 0.624 0.772
21 N21 N N21 N Y N 0 -8.135 0.398 0.435
22 N22 N N22 N Y N 0 -8.143 -0.49 -0.498
23 N23 N N23 N Y N 0 -6.943 -0.844 -0.789
24 C24 C C24 N Y N 0 -3.809 0.42 0.787
25 C25 C C25 N Y N 0 -2.438 0.284 0.754
26 N26 N N26 N Y N 0 1.66 0.238 0.029
27 H1 H H1 N N N 0 7.205 -1.854 -0.406
28 H2 H H2 N N N 0 5.879 -3.691 0.554
29 H3 H H3 N N N 0 3.593 -3.273 1.363
30 H4 H H4 N N N 0 2.628 -1.014 1.223
31 H5 H H5 N N N 0 4.414 1.905 0.259
32 H6 H H6 N N N 0 2.519 3.449 0.262
33 H7 H H7 N N N 0 0.055 3.661 0.081
34 H8 H H8 N N N 0 -0.056 -1.605 -0.286
35 H9 H H9 N N N 0 -2.175 -2.039 -1.698
36 H10 H H10 N N N 0 -4.621 -1.811 -1.64
37 H11 H H11 N N N 0 -6.444 1.237 1.441
38 H12 H H12 N N N 0 -4.267 1.104 1.485
39 H13 H H13 N N N 0 -1.822 0.869 1.421



0C7 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C05 C06 C C doub 1.38 N Y
2 C05 C04 C C sing 1.38 N Y
3 C06 C07 C C sing 1.39 N Y
4 C04 C03 C C doub 1.38 N Y
5 C07 N08 C N sing 1.4 N N
6 C07 C02 C C doub 1.39 N Y
7 N08 C09 N C sing 1.39 N N
8 C03 C02 C C sing 1.38 N Y
9 C02 CL2 C CL sing 1.74 N N
10 C09 C10 C C doub 1.4 N Y
11 C09 N26 C N sing 1.33 N Y
12 C10 C11 C C sing 1.38 N Y
13 N26 C13 N C doub 1.32 N Y
14 C24 C25 C C doub 1.38 N Y
15 C24 C18 C C sing 1.4 N Y
16 N20 N21 N N sing 1.41 N Y
17 N20 C19 N C sing 1.36 N Y
18 N21 N22 N N doub 1.29 N Y
19 C25 C15 C C sing 1.39 N Y
20 C11 N12 C N doub 1.32 N Y
21 C19 C18 C C sing 1.48 N N
22 C19 N23 C N doub 1.32 N Y
23 C13 N12 C N sing 1.33 N Y
24 C13 N14 C N sing 1.39 N N
25 N22 N23 N N sing 1.28 N Y
26 C18 C17 C C doub 1.4 N Y
27 C15 N14 C N sing 1.4 N N
28 C15 C16 C C doub 1.39 N Y
29 C17 C16 C C sing 1.38 N Y
30 C03 H1 C H sing 1.08 N N
31 C04 H2 C H sing 1.08 N N
32 C05 H3 C H sing 1.08 N N
33 C06 H4 C H sing 1.08 N N
34 N08 H5 N H sing 0.97 N N
35 C10 H6 C H sing 1.08 N N
36 C11 H7 C H sing 1.08 N N
37 N14 H8 N H sing 0.97 N N
38 C16 H9 C H sing 1.08 N N
39 C17 H10 C H sing 1.08 N N
40 N20 H11 N H sing 0.97 N N
41 C24 H12 C H sing 1.08 N N
42 C25 H13 C H sing 1.08 N N



0C7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0C7 3uol Open in New Window Bound ligand 2 1