Chemical Components in the PDB

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56V : Summary

Code

56V

One-letter code

X

Molecule name

(3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol
OpenEye OEToolkits 1.9.2 (1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-ol

Formula

C9 H8 N2 O S

Formal charge

0

Molecular weight

192.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1nc3SCC(n3c1ccc2)O
SMILES CACTVS 3.385 O[CH]1CSc2nc3ccccc3n12
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc3n2C(CS3)O
Canonical SMILES CACTVS 3.385 O[C@@H]1CSc2nc3ccccc3n12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc3n2[C@@H](CS3)O

IUPAC InChI

InChI=1S/C9H8N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4,8,12H,5H2/t8-/m1/s1

IUPAC InChI key

NRTXRMKJTFAUEX-MRVPVSSYSA-N
56V

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-06

Last modified at

2016-07-29

Status

Released

Obsoleted

Not Assigned



56V : Atoms of Molecule

Total Number of Atoms: 21
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 2.771 1.236 -0.168
2 C2 C C2 N Y N 0 1.4 0.976 -0.088
3 C3 C C3 N Y N 0 0.959 -0.336 0.119
4 C4 C C4 N Y N 0 1.873 -1.37 0.244
5 C5 C C5 N Y N 0 3.224 -1.099 0.163
6 C6 C C6 N Y N 0 3.669 0.198 -0.048
7 C10 C C7 R N N 0 -1.533 -1.245 0.331
8 C11 C C8 N N N 0 -2.908 -0.582 0.277
9 O13 O O1 N N N 0 -1.454 -2.231 -0.7
10 S12 S S1 N N N 0 -2.547 1.178 0.005
11 H3 H H3 N N N 0 3.94 -1.902 0.26
12 C8 C C9 N Y N 0 -0.785 1.009 -0.025
13 N7 N N1 N Y N 0 0.294 1.756 -0.169
14 N9 N N2 N Y N 0 -0.442 -0.289 0.156
15 H1 H H1 N N N 0 3.125 2.244 -0.328
16 H2 H H2 N N N 0 1.531 -2.381 0.404
17 H4 H H4 N N N 0 4.728 0.398 -0.11
18 H5 H H5 N N N 0 -1.417 -1.739 1.296
19 H6 H H6 N N N 0 -3.492 -0.984 -0.552
20 H7 H H7 N N N 0 -2.145 -2.905 -0.654
21 H8 H H8 N N N 0 -3.436 -0.722 1.22



56V : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C doub 1.38 N Y
2 C5 C6 C C sing 1.39 N Y
3 C4 C3 C C sing 1.39 N Y
4 O13 C10 O C sing 1.43 N N
5 C10 N9 C N sing 1.46 N N
6 C10 C11 C C sing 1.53 N N
7 C6 C1 C C doub 1.38 N Y
8 C3 N9 C N sing 1.4 N Y
9 C3 C2 C C doub 1.4 N Y
10 N9 C8 N C sing 1.35 N Y
11 C11 S12 C S sing 1.82 N N
12 C1 C2 C C sing 1.4 N Y
13 C2 N7 C N sing 1.36 N Y
14 C8 S12 C S sing 1.77 N N
15 C8 N7 C N doub 1.32 N Y
16 C1 H1 C H sing 1.08 N N
17 C4 H2 C H sing 1.08 N N
18 C5 H3 C H sing 1.08 N N
19 C6 H4 C H sing 1.08 N N
20 C10 H5 C H sing 1.09 N N
21 C11 H6 C H sing 1.09 N N
22 O13 H7 O H sing 0.97 N N
23 C11 H8 C H sing 1.09 N N



56V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
56V 5cy8 Open in New Window Bound ligand 1 1