Chemical Components in the PDB

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3TX : Summary

Code

3TX

One-letter code

X

Molecule name

4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
OpenEye OEToolkits 1.9.2 4-(4-quinolin-2-yl-1,2,3-triazol-1-yl)phenol

Formula

C17 H12 N4 O

Formal charge

0

Molecular weight

288.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O

IUPAC InChI

InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H

IUPAC InChI key

QSDNOMVFORBNKO-UHFFFAOYSA-N
3TX

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-24

Last modified at

2015-03-06

Status

Released

Obsoleted

Not Assigned



3TX : 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 OAA O O1 N N N 0 6.914 1.511 -0.021
2 CAP C C1 N Y N 0 5.674 0.953 -0.016
3 CAD C C2 N Y N 0 5.535 -0.427 -0.013
4 CAF C C3 N Y N 0 4.277 -0.994 -0.008
5 CAE C C4 N Y N 0 4.549 1.764 -0.009
6 CAG C C5 N Y N 0 3.29 1.198 -0.004
7 CAS C C6 N Y N 0 3.15 -0.183 -0.007
8 NAV N N1 N Y N 0 1.87 -0.759 -0.002
9 CAL C C7 N Y N 0 0.687 -0.101 -0.006
10 NAN N N2 N Y N 0 1.568 -2.128 0.001
11 NAM N N3 N Y N 0 0.287 -2.26 0.004
12 CAR C C8 N Y N 0 -0.291 -1.05 0.001
13 CAQ C C9 N Y N 0 -1.75 -0.788 0.001
14 CAH C C10 N Y N 0 -2.641 -1.873 0.008
15 NAO N N4 N Y N 0 -2.182 0.459 -0.001
16 CAU C C11 N Y N 0 -3.488 0.74 -0.001
17 CAT C C12 N Y N 0 -4.438 -0.311 0.001
18 CAK C C13 N Y N 0 -3.985 -1.646 0.008
19 CAJ C C14 N Y N 0 -3.941 2.071 -0.002
20 CAC C C15 N Y N 0 -5.277 2.33 -0.002
21 CAB C C16 N Y N 0 -6.209 1.294 0.0
22 CAI C C17 N Y N 0 -5.808 -0.007 0.001
23 H1 H H1 N N N 0 7.277 1.671 0.861
24 H2 H H2 N N N 0 6.412 -1.058 -0.014
25 H3 H H3 N N N 0 4.168 -2.069 -0.006
26 H4 H H4 N N N 0 4.658 2.839 -0.007
27 H5 H H5 N N N 0 2.414 1.83 0.002
28 H6 H H6 N N N 0 0.546 0.97 -0.013
29 H7 H H7 N N N 0 -2.263 -2.884 0.014
30 H8 H H8 N N N 0 -4.686 -2.468 0.014
31 H9 H H9 N N N 0 -3.231 2.886 -0.003
32 H10 H H10 N N N 0 -5.62 3.354 -0.003
33 H11 H H11 N N N 0 -7.264 1.527 0.001
34 H12 H H12 N N N 0 -6.54 -0.801 0.002



3TX : 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 OAA CAP O C sing 1.36 N N
2 CAP CAE C C doub 1.39 N Y
3 CAP CAD C C sing 1.39 N Y
4 CAE CAG C C sing 1.38 N Y
5 CAD CAF C C doub 1.38 N Y
6 CAG CAS C C doub 1.39 N Y
7 CAF CAS C C sing 1.39 N Y
8 CAS NAV C N sing 1.4 N N
9 NAV NAN N N sing 1.4 N Y
10 NAV CAL N C sing 1.35 N Y
11 NAN NAM N N doub 1.29 N Y
12 CAL CAR C C doub 1.36 N Y
13 NAM CAR N C sing 1.34 N Y
14 CAR CAQ C C sing 1.48 N N
15 CAQ CAH C C doub 1.4 N Y
16 CAQ NAO C N sing 1.32 N Y
17 CAH CAK C C sing 1.36 N Y
18 NAO CAU N C doub 1.34 N Y
19 CAK CAT C C doub 1.41 N Y
20 CAU CAT C C sing 1.42 N Y
21 CAU CAJ C C sing 1.41 N Y
22 CAT CAI C C sing 1.4 N Y
23 CAJ CAC C C doub 1.36 N Y
24 CAI CAB C C doub 1.36 N Y
25 CAC CAB C C sing 1.39 N Y
26 OAA H1 O H sing 0.97 N N
27 CAD H2 C H sing 1.08 N N
28 CAF H3 C H sing 1.08 N N
29 CAE H4 C H sing 1.08 N N
30 CAG H5 C H sing 1.08 N N
31 CAL H6 C H sing 1.08 N N
32 CAH H7 C H sing 1.08 N N
33 CAK H8 C H sing 1.08 N N
34 CAJ H9 C H sing 1.08 N N
35 CAC H10 C H sing 1.08 N N
36 CAB H11 C H sing 1.08 N N
37 CAI H12 C H sing 1.08 N N



3TX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3TX 4wr8 Open in New Window Bound ligand 6 1