Chemical Components in the PDB

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1UJ : Summary

Code

1UJ

One-letter code

X

Molecule name

methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
OpenEye OEToolkits 1.7.6 methyl 2-acetamido-1,3-benzothiazole-6-carboxylate

Formula

C11 H10 N2 O3 S

Formal charge

0

Molecular weight

250.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c1ccc2nc(sc2c1)NC(=O)C
SMILES CACTVS 3.370 COC(=O)c1ccc2nc(NC(C)=O)sc2c1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)c1ccc2nc(NC(C)=O)sc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC

IUPAC InChI

InChI=1S/C11H10N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,13,14)

IUPAC InChI key

SJYCCQFFJCNNSS-UHFFFAOYSA-N
1UJ

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-07

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned



1UJ : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 3.991 -1.606 0.0050
2 C7 C C7 N N N 0 4.511 -0.511 0.0010
3 C8 C C8 N N N 0 6.014 -0.39 -0.0060
4 N1 N N1 N N N 0 3.746 0.599 -0.0030
5 C6 C C6 N Y N 0 2.367 0.488 -0.0020
6 N N N N Y N 0 1.717 -0.626 0.0020
7 S S S N Y N 0 1.25 1.845 0.0010
8 C9 C C9 N Y N 0 -0.117 0.734 0.0
9 C5 C C5 N Y N 0 0.379 -0.577 0.0020
10 C4 C C4 N Y N 0 -0.543 -1.65 0.0030
11 C3 C C3 N Y N 0 -1.879 -1.417 0.0010
12 C10 C C10 N Y N 0 -1.485 0.968 0.0020
13 C2 C C2 N Y N 0 -2.375 -0.105 -0.0020
14 C1 C C1 N N N 0 -3.828 0.138 -0.0010
15 O1 O O1 N N N 0 -4.254 1.276 0.0040
16 O O O N N N 0 -4.685 -0.902 -0.0050
17 C C C N N N 0 -6.103 -0.589 -0.0030
18 H1 H H1 N N N 0 6.371 -0.363 -1.035
19 H2 H H2 N N N 0 6.307 0.526 0.506
20 H3 H H3 N N N 0 6.449 -1.248 0.507
21 H4 H H4 N N N 0 4.162 1.475 -0.0050
22 H5 H H5 N N N 0 -0.178 -2.666 0.0040
23 H6 H H6 N N N 0 -2.568 -2.249 0.0010
24 H7 H H7 N N N 0 -1.86 1.981 0.0
25 H8 H H8 N N N 0 -6.346 -0.012 0.89
26 H9 H H9 N N N 0 -6.347 -0.0050 -0.89
27 H10 H H10 N N N 0 -6.68 -1.513 -0.0070



1UJ : 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 C O C O sing 1.4521353 N N
2 O C1 O C sing 1.3476145 N N
3 C1 O1 C O doub 1.2151316 N N
4 C1 C2 C C sing 1.4731799 N N
5 C10 C2 C C doub 1.3940749 N Y
6 C10 C9 C C sing 1.3878703 N Y
7 S C9 S C sing 1.7615366 N Y
8 S C6 S C sing 1.757597 N Y
9 O2 C7 O C doub 1.212205 N N
10 C2 C3 C C sing 1.4026294 N Y
11 C9 C5 C C doub 1.4016922 N Y
12 C7 C8 C C sing 1.507879 N N
13 C7 N1 C N sing 1.3480879 N N
14 C6 N1 C N sing 1.3834605 N N
15 C6 N C N doub 1.289772 N Y
16 C5 N C N sing 1.338897 N Y
17 C5 C4 C C sing 1.4147134 N Y
18 C3 C4 C C doub 1.3561671 N Y
19 C8 H1 C H sing 1.089504 N N
20 C8 H2 C H sing 1.0895178 N N
21 C8 H3 C H sing 1.0902101 N N
22 N1 H4 N H sing 0.9697608 N N
23 C4 H5 C H sing 1.079575 N N
24 C3 H6 C H sing 1.0802523 N N
25 C10 H7 C H sing 1.0801842 N N
26 C H8 C H sing 1.0906086 N N
27 C H9 C H sing 1.089661 N N
28 C H10 C H sing 1.0893673 N N



1UJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1UJ 4kz0 Open in New Window Bound ligand 1 1