Chemical Components in the PDB

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3RC : Summary

Code

3RC

One-letter code

X

Molecule name

3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 1.7.6 3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

Formula

C16 H13 N5

Formal charge

0

Molecular weight

275.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4
Canonical SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4

IUPAC InChI

InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)

IUPAC InChI key

ZTBIRAQXLAIYLL-UHFFFAOYSA-N
3RC

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-11

Last modified at

2012-11-29

Status

Released

Obsoleted

Not Assigned



3RC : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 4.438 -2.179 -0.061
2 C10 C C10 N Y N 0 0.569 0.428 0.456
3 C14 C C14 N Y N 0 -0.462 1.315 0.572
4 C15 C C15 N N N 0 -2.892 1.109 1.162
5 C16 C C16 N Y N 0 -3.879 0.372 0.293
6 C17 C C17 N Y N 0 -4.165 0.839 -0.976
7 C18 C C18 N Y N 0 -5.065 0.16 -1.776
8 C19 C C19 N Y N 0 -5.68 -0.985 -1.306
9 C2 C C2 N Y N 0 5.51 -1.38 -0.427
10 C20 C C20 N Y N 0 -5.393 -1.452 -0.037
11 C21 C C21 N Y N 0 -4.493 -0.773 0.763
12 C4 C C4 N Y N 0 3.199 -1.601 0.143
13 C5 C C5 N Y N 0 3.082 -0.222 -0.032
14 C6 C C6 N Y N 0 4.212 0.529 -0.404
15 C8 C C8 N Y N 0 2.482 1.955 -0.212
16 C9 C C9 N Y N 0 1.973 0.737 0.085
17 H1 H H1 N N N 0 4.569 -3.244 0.06
18 H10 H H10 N N N 0 -5.289 0.525 -2.767
19 H11 H H11 N N N 0 -6.384 -1.515 -1.93
20 H12 H H12 N N N 0 -5.873 -2.347 0.331
21 H13 H H13 N N N 0 -4.267 -1.14 1.753
22 H2 H H2 N N N 0 6.476 -1.834 -0.586
23 H3 H H3 N N N 0 2.346 -2.199 0.428
24 H4 H H4 N N N 0 4.394 2.579 -0.747
25 H5 H H5 N N N 0 1.921 2.879 -0.216
26 H6 H H6 N N N 0 -0.423 2.382 0.408
27 H7 H H7 N N N 0 -3.158 0.971 2.21
28 H8 H H8 N N N 0 -2.916 2.171 0.919
29 H9 H H9 N N N 0 -3.684 1.734 -1.344
30 N11 N N11 N Y N 0 0.059 -0.781 0.752
31 N12 N N12 N Y N 0 -1.191 -0.649 1.024
32 N13 N N13 N Y N 0 -1.546 0.584 0.926
33 N3 N N3 N Y N 0 5.377 -0.08 -0.586
34 N7 N N7 N Y N 0 3.814 1.841 -0.504



3RC : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C19 C C doub 1.38 N Y
2 C18 C17 C C sing 1.38 N Y
3 C19 C20 C C sing 1.38 N Y
4 C17 C16 C C doub 1.38 N Y
5 C20 C21 C C doub 1.38 N Y
6 C16 C21 C C sing 1.38 N Y
7 C16 C15 C C sing 1.51 N N
8 C1 C4 C C doub 1.38 N Y
9 C1 C2 C C sing 1.39 N Y
10 C4 C5 C C sing 1.39 N Y
11 C2 N3 C N doub 1.32 N Y
12 C15 N13 C N sing 1.46 N N
13 C14 N13 C N sing 1.35 N Y
14 C14 C10 C C doub 1.36 N Y
15 N3 C6 N C sing 1.33 N Y
16 C5 C6 C C doub 1.41 N Y
17 C5 C9 C C sing 1.47 N Y
18 N13 N12 N N sing 1.29 N Y
19 C6 N7 C N sing 1.37 N Y
20 C10 C9 C C sing 1.48 N N
21 C10 N11 C N sing 1.35 N Y
22 C9 C8 C C doub 1.35 N Y
23 N12 N11 N N doub 1.29 N Y
24 N7 C8 N C sing 1.37 N Y
25 C1 H1 C H sing 1.08 N N
26 C2 H2 C H sing 1.08 N N
27 C4 H3 C H sing 1.08 N N
28 N7 H4 N H sing 0.97 N N
29 C8 H5 C H sing 1.08 N N
30 C14 H6 C H sing 1.08 N N
31 C15 H7 C H sing 1.09 N N
32 C15 H8 C H sing 1.09 N N
33 C17 H9 C H sing 1.08 N N
34 C18 H10 C H sing 1.08 N N
35 C19 H11 C H sing 1.08 N N
36 C20 H12 C H sing 1.08 N N
37 C21 H13 C H sing 1.08 N N



3RC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3RC 3rcj Open in New Window Bound ligand 1 1