Chemical Components in the PDB

pdbe.org/chem
spacer

3X3 : Summary

Code

3X3

One-letter code

X

Molecule name

5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole
OpenEye OEToolkits 1.9.2 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-1,2,3,4-tetrazole

Formula

C18 H14 N4 O2

Formal charge

0

Molecular weight

318.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4
SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
Canonical SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4

IUPAC InChI

InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2

IUPAC InChI key

SEBHGPQMDPTLAQ-UHFFFAOYSA-N
3X3

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



3X3 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N Y N 0 -5.456 -2.213 -0.0070
2 CAB C CAB N Y N 0 -4.112 -1.895 -0.012
3 CAC C CAC N Y N 0 -3.714 -0.564 -0.0020
4 CAG C CAG N Y N 0 -6.405 -1.207 0.0080
5 CAH C CAH N Y N 0 -6.013 0.118 0.018
6 CAI C CAI N Y N 0 -4.67 0.443 0.013
7 CAK C CAK N Y N 0 -0.492 0.892 -0.0070
8 CAL C CAL N Y N 0 4.275 -3.481 -0.677
9 CAM C CAM N Y N 0 4.053 -2.16 -1.128
10 CAN C CAN N Y N 0 0.527 1.97 -0.0020
11 CAO C CAO N Y N 0 0.133 3.305 0.013
12 CAP C CAP N Y N 0 1.085 4.305 0.017
13 CAQ C CAQ N Y N 0 4.271 -3.441 0.667
14 CAS C CAS N Y N 0 3.933 -1.389 -0.031
15 CAT C CAT N N N 0 3.689 0.098 -0.022
16 CAV C CAV N Y N 0 1.888 1.649 -0.0070
17 CAW C CAW N Y N 0 2.833 2.662 -0.01
18 CAX C CAX N Y N 0 2.431 3.984 0.0060
19 HAA H HAA N N N 0 -5.766 -3.247 -0.016
20 HAB H HAB N N N 0 -3.371 -2.68 -0.019
21 HAG H HAG N N N 0 -7.456 -1.459 0.012
22 HAH H HAH N N N 0 -6.757 0.901 0.029
23 HAI H HAI N N N 0 -4.364 1.478 0.02
24 HAL H HAL N N N 0 4.419 -4.356 -1.294
25 HAM H HAM N N N 0 3.992 -1.831 -2.155
26 HAO H HAO N N N 0 -0.917 3.559 0.021
27 HAP H HAP N N N 0 0.778 5.34 0.028
28 HAQ H HAQ N N N 0 4.414 -4.285 1.325
29 HAT1 H HAT1 N N N 0 4.135 0.545 -0.91
30 HAT2 H HAT2 N N N 0 4.139 0.534 0.87
31 HAW H HAW N N N 0 3.885 2.419 -0.019
32 HAX H HAX N N N 0 3.171 4.771 0.0090
33 NAD N NAD N Y N 0 -2.351 -0.238 -0.0070
34 NAE N NAE N Y N 0 -1.365 -1.069 -0.015
35 NAF N NAF N Y N 0 -0.253 -0.424 -0.017
36 NAJ N NAJ N Y N 0 -1.802 1.054 0.0030
37 OAR O OAR N Y N 0 4.063 -2.171 1.053
38 OAU O OAU N N N 0 2.282 0.349 -0.016



3X3 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAA C C sing 1.38 N Y
2 CAB CAC C C doub 1.39 N Y
3 CAA CAG C C doub 1.38 N Y
4 CAG CAH C C sing 1.38 N Y
5 CAH CAI C C doub 1.38 N Y
6 CAI CAC C C sing 1.39 N Y
7 CAC NAD C N sing 1.4 N N
8 NAD NAJ N N sing 1.4 N Y
9 NAD NAE N N sing 1.29 N Y
10 NAJ CAK N C doub 1.32 N Y
11 NAE NAF N N doub 1.29 N Y
12 NAF CAK N C sing 1.34 N Y
13 CAK CAN C C sing 1.48 N N
14 CAN CAO C C sing 1.39 N Y
15 CAN CAV C C doub 1.4 N Y
16 CAO CAP C C doub 1.38 N Y
17 CAP CAX C C sing 1.38 N Y
18 CAX CAW C C doub 1.38 N Y
19 CAW CAV C C sing 1.39 N Y
20 CAV OAU C O sing 1.36 N N
21 OAU CAT O C sing 1.43 N N
22 CAT CAS C C sing 1.51 N N
23 CAS OAR C O sing 1.34 N Y
24 CAS CAM C C doub 1.35 N Y
25 CAM CAL C C sing 1.41 N Y
26 CAQ CAL C C doub 1.34 N Y
27 CAQ OAR C O sing 1.34 N Y
28 CAB HAB C H sing 1.08 N N
29 CAA HAA C H sing 1.08 N N
30 CAG HAG C H sing 1.08 N N
31 CAH HAH C H sing 1.08 N N
32 CAI HAI C H sing 1.08 N N
33 CAO HAO C H sing 1.08 N N
34 CAP HAP C H sing 1.08 N N
35 CAX HAX C H sing 1.08 N N
36 CAW HAW C H sing 1.08 N N
37 CAT HAT1 C H sing 1.09 N N
38 CAT HAT2 C H sing 1.09 N N
39 CAM HAM C H sing 1.08 N N
40 CAQ HAQ C H sing 1.08 N N
41 CAL HAL C H sing 1.08 N N



3X3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3X3 4bo9 Open in New Window Bound ligand 2 1