Chemical Components in the PDB

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X29 : Summary

Code

X29

One-letter code

X

Molecule name

4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
OpenEye OEToolkits 1.7.6 4-(6-bromanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chloranyl-benzene-1,3-diol

Formula

C12 H7 Br Cl N3 O2

Formal charge

0

Molecular weight

340.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O
SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
SMILES OpenEye OEToolkits 1.7.6 c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl

IUPAC InChI

InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H

IUPAC InChI key

NLZHDDXNSHMPRC-UHFFFAOYSA-N
X29

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned



X29 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 2.745 -0.051 0.023
2 C02 C C02 N Y N 0 3.565 1.042 -0.309
3 C03 C C03 N Y N 0 3.0 2.243 -0.608
4 C04 C C04 N Y N 0 1.402 0.085 0.041
5 N05 N N05 N Y N 0 0.823 1.283 -0.257
6 C06 C C06 N Y N 0 1.599 2.371 -0.579
7 N07 N N07 N Y N 0 0.773 3.379 -0.814
8 BR1 BR BR1 N N N 0 3.528 -1.722 0.438
9 N08 N N08 N Y N 0 -0.443 2.991 -0.654
10 C09 C C09 N Y N 0 -0.474 1.716 -0.321
11 C11 C C11 N Y N 0 -1.681 0.909 -0.053
12 C12 C C12 N Y N 0 -2.694 1.412 0.774
13 C13 C C13 N Y N 0 -3.823 0.651 1.02
14 C14 C C14 N Y N 0 -3.95 -0.607 0.45
15 C15 C C15 N Y N 0 -2.947 -1.109 -0.371
16 C16 C C16 N Y N 0 -1.82 -0.355 -0.628
17 O17 O O17 N N N 0 -5.06 -1.352 0.695
18 O18 O O18 N N N 0 -2.568 2.644 1.332
19 CL1 CL CL1 N N N 0 -3.115 -2.684 -1.08
20 H1 H H1 N N N 0 4.639 0.929 -0.327
21 H2 H H2 N N N 0 3.62 3.09 -0.864
22 H7 H H7 N N N 0 -2.135 2.641 2.197
23 H3 H H3 N N N 0 0.781 -0.762 0.293
24 H4 H H4 N N N 0 -4.605 1.036 1.658
25 H5 H H5 N N N 0 -1.044 -0.745 -1.27
26 H6 H H6 N N N 0 -5.778 -1.209 0.062



X29 : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 C12 O C sing 1.36 N N
2 N07 N08 N N sing 1.29 N Y
3 N07 C06 N C doub 1.32 N Y
4 N08 C09 N C doub 1.32 N Y
5 C12 C13 C C doub 1.38 N Y
6 C12 C11 C C sing 1.4 N Y
7 C06 C03 C C sing 1.41 N Y
8 C06 N05 C N sing 1.37 N Y
9 C13 C14 C C sing 1.39 N Y
10 C09 C11 C C sing 1.48 N N
11 C09 N05 C N sing 1.37 N Y
12 C03 C02 C C doub 1.36 N Y
13 C11 C16 C C doub 1.4 N Y
14 N05 C04 N C sing 1.36 N Y
15 C02 C01 C C sing 1.41 N Y
16 C04 C01 C C doub 1.35 N Y
17 C14 O17 C O sing 1.36 N N
18 C14 C15 C C doub 1.39 N Y
19 C01 BR1 C BR sing 1.89 N N
20 C16 C15 C C sing 1.38 N Y
21 C15 CL1 C CL sing 1.74 N N
22 C02 H1 C H sing 1.08 N N
23 C03 H2 C H sing 1.08 N N
24 C04 H3 C H sing 1.08 N N
25 C13 H4 C H sing 1.08 N N
26 C16 H5 C H sing 1.08 N N
27 O17 H6 O H sing 0.97 N N
28 O18 H7 O H sing 0.97 N N



X29 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
X29 4l91 Open in New Window Bound ligand 1 1