Chemical Components in the PDB

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NDT : Summary

Code

NDT

One-letter code

X

Molecule name

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol
OpenEye OEToolkits 1.5.0 (2R)-1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine

Formula

C14 H13 B N2 O3 S

Formal charge

0

Molecular weight

300.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
SMILES OpenEye OEToolkits 1.5.0 B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
Canonical SMILES OpenEye OEToolkits 1.5.0 B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O

IUPAC InChI

InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3

IUPAC InChI key

UQIDNSKBUXCODH-UHFFFAOYSA-N
NDT

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



NDT : 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 -0.505 -0.842 -3.183
2 C4 C C4 N Y N 0 0.637 -0.095 -2.818
3 C5 C C5 N Y N 0 1.562 0.296 -3.771
4 C2 C C2 N N N 0 -1.458 -1.247 -2.154
5 C6 C C6 N Y N 0 1.353 -0.049 -5.092
6 C7 C C7 N Y N 0 0.229 -0.778 -5.457
7 C8 C C8 N Y N 0 -0.69 -1.175 -4.529
8 N1 N N1 N N N 0 -1.455 -0.782 -0.946
9 B1 B B1 N N N 0 0.783 0.263 -1.29
10 N2 N N2 R N N 0 -0.527 0.177 -0.505
11 O1 O O1 N N N 0 2.019 0.63 -0.694
12 S1 S S1 N N N 0 -0.838 1.165 0.786
13 O2 O O2 N N N 0 -2.253 1.203 0.911
14 O3 O O3 N N N 0 0.003 2.297 0.618
15 C15 C C15 N Y N 0 -0.252 0.343 2.23
16 C16 C C16 N Y N 0 1.047 0.539 2.658
17 C17 C C17 N Y N 0 1.506 -0.104 3.792
18 C18 C C18 N Y N 0 0.666 -0.944 4.498
19 C19 C C19 N Y N 0 -0.632 -1.145 4.067
20 C20 C C20 N Y N 0 -1.092 -0.497 2.936
21 C21 C C21 N N N 0 1.166 -1.647 5.733
22 H5 H H5 N N N 0 2.436 0.863 -3.486
23 H6 H H6 N N N 0 2.067 0.25 -5.844
24 H7 H H7 N N N 0 0.081 -1.038 -6.495
25 H8 H H8 N N N 0 -1.557 -1.742 -4.832
26 H2 H H2 N N N 0 -2.208 -1.979 -2.416
27 HO1 H HO1 N N N 0 1.838 0.798 0.24
28 H16 H H16 N N N 0 1.703 1.196 2.107
29 H17 H H17 N N N 0 2.522 0.048 4.126
30 H19 H H19 N N N 0 -1.288 -1.802 4.618
31 H20 H H20 N N N 0 -2.108 -0.65 2.602
32 H211 H 1H21 N N N 0 0.978 -1.023 6.607
33 H212 H 2H21 N N N 0 0.646 -2.598 5.847
34 H213 H 3H21 N N N 0 2.237 -1.827 5.64



NDT : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C4 C C doub 1.41 N Y
2 C1 C8 C C sing 1.4 N Y
3 C1 C2 C C sing 1.46 N N
4 C4 C5 C C sing 1.38 N Y
5 C4 B1 C B sing 1.58 N N
6 C5 C6 C C doub 1.38 N Y
7 C5 H5 C H sing 1.08 N N
8 C6 C7 C C sing 1.39 N Y
9 C6 H6 C H sing 1.08 N N
10 C7 C8 C C doub 1.37 N Y
11 C7 H7 C H sing 1.08 N N
12 C8 H8 C H sing 1.08 N N
13 C2 N1 C N doub 1.29 N N
14 C2 H2 C H sing 1.08 N N
15 N1 N2 N N sing 1.41 N N
16 N2 B1 N B sing 1.53 N N
17 N2 S1 N S sing 1.66 N N
18 B1 O1 B O sing 1.42 N N
19 O1 HO1 O H sing 0.97 N N
20 S1 O2 S O doub 1.42 N N
21 S1 O3 S O doub 1.42 N N
22 S1 C15 S C sing 1.76 N N
23 C15 C16 C C doub 1.38 N Y
24 C15 C20 C C sing 1.38 N Y
25 C16 C17 C C sing 1.38 N Y
26 C16 H16 C H sing 1.08 N N
27 C17 C18 C C doub 1.38 N Y
28 C17 H17 C H sing 1.08 N N
29 C18 C19 C C sing 1.38 N Y
30 C18 C21 C C sing 1.51 N N
31 C19 C20 C C doub 1.38 N Y
32 C19 H19 C H sing 1.08 N N
33 C20 H20 C H sing 1.08 N N
34 C21 H211 C H sing 1.09 N N
35 C21 H212 C H sing 1.09 N N
36 C21 H213 C H sing 1.09 N N



NDT : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
NDT 1dfg Open in New Window Bound ligand 2 1
NDT 7wd3 Open in New Window Bound ligand 12 1
NDT 7ykz Open in New Window Bound ligand 6 1