Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N3Q : Summary

Code

N3Q

One-letter code

X

Molecule name

2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol

Formula

C12 H14 Cl2 N4 O2

Formal charge

0

Molecular weight

317.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO
Canonical SMILES CACTVS 3.385 OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO

IUPAC InChI

InChI=1S/C12H14Cl2N4O2/c13-9-5-8(18(1-3-19)2-4-20)6-10(14)11(9)12-15-7-16-17-12/h5-7,19-20H,1-4H2,(H,15,16,17)

IUPAC InChI key

KTFYALGLEDTFHG-UHFFFAOYSA-N
N3Q

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-11

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned



N3Q : 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 OAP O O1 N N N 0 2.686 -2.468 1.477
2 CAO C C1 N N N 0 3.931 -2.021 0.937
3 CAM C C2 N N N 0 3.674 -1.213 -0.336
4 NAL N N1 N N N 0 2.937 0.007 0.0
5 CAN C C3 N N N 0 3.664 1.233 0.337
6 CAQ C C4 N N N 0 3.917 2.043 -0.936
7 OAR O O2 N N N 0 2.669 2.48 -1.478
8 CAF C C5 N Y N 0 1.542 0.002 -0.002
9 CAA C C6 N Y N 0 0.853 -1.165 -0.317
10 CAB C C7 N Y N 0 -0.526 -1.174 -0.319
11 CL2 CL CL1 N N N 0 -1.384 -2.63 -0.713
12 CAE C C8 N Y N 0 0.843 1.161 0.317
13 CAD C C9 N Y N 0 -0.536 1.159 0.318
14 CL1 CL CL2 N N N 0 -1.407 2.607 0.716
15 CAC C C10 N Y N 0 -1.231 -0.009 -0.005
16 CAG C C11 N Y N 0 -2.709 -0.015 -0.007
17 NAK N N2 N Y N 0 -3.528 1.0 0.409
18 CAJ C C12 N Y N 0 -4.8 0.548 0.224
19 NAI N N3 N Y N 0 -4.719 -0.658 -0.27
20 NAH N N4 N Y N 0 -3.487 -0.994 -0.414
21 H1 H H1 N N N 0 2.773 -2.988 2.288
22 H2 H H2 N N N 0 4.44 -1.393 1.669
23 H3 H H3 N N N 0 4.556 -2.882 0.701
24 H4 H H4 N N N 0 4.626 -0.947 -0.796
25 H5 H H5 N N N 0 3.088 -1.811 -1.034
26 H6 H H6 N N N 0 3.072 1.827 1.033
27 H7 H H7 N N N 0 4.617 0.975 0.799
28 H8 H H8 N N N 0 4.534 2.91 -0.699
29 H9 H H9 N N N 0 4.432 1.419 -1.667
30 H10 H H10 N N N 0 2.753 3.001 -2.289
31 H11 H H11 N N N 0 1.399 -2.064 -0.56
32 H12 H H12 N N N 0 1.381 2.064 0.566
33 H13 H H13 N N N 0 -3.259 1.862 0.762
34 H14 H H14 N N N 0 -5.709 1.089 0.445



N3Q : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 CAB CL C sing 1.74 N N
2 CAA CAB C C doub 1.38 N Y
3 CAA CAF C C sing 1.39 N Y
4 CAB CAC C C sing 1.4 N Y
5 CAM CAO C C sing 1.53 N N
6 CAM NAL C N sing 1.46 N N
7 CAO OAP C O sing 1.43 N N
8 NAH NAI N N sing 1.29 N Y
9 NAH CAG N C doub 1.32 N Y
10 NAI CAJ N C doub 1.31 N Y
11 CAF NAL C N sing 1.4 N N
12 CAF CAE C C doub 1.39 N Y
13 NAL CAN N C sing 1.46 N N
14 CAC CAG C C sing 1.48 N N
15 CAC CAD C C doub 1.4 N Y
16 CAG NAK C N sing 1.37 N Y
17 OAR CAQ O C sing 1.43 N N
18 CAJ NAK C N sing 1.36 N Y
19 CAE CAD C C sing 1.38 N Y
20 CAD CL1 C CL sing 1.74 N N
21 CAN CAQ C C sing 1.53 N N
22 OAP H1 O H sing 0.97 N N
23 CAO H2 C H sing 1.09 N N
24 CAO H3 C H sing 1.09 N N
25 CAM H4 C H sing 1.09 N N
26 CAM H5 C H sing 1.09 N N
27 CAN H6 C H sing 1.09 N N
28 CAN H7 C H sing 1.09 N N
29 CAQ H8 C H sing 1.09 N N
30 CAQ H9 C H sing 1.09 N N
31 OAR H10 O H sing 0.97 N N
32 CAA H11 C H sing 1.08 N N
33 CAE H12 C H sing 1.08 N N
34 NAK H13 N H sing 0.97 N N
35 CAJ H14 C H sing 1.08 N N



N3Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
N3Q 6tdf Open in New Window Bound ligand 1 1