Chemical Components in the PDB

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556 : Summary

Code

556

One-letter code

X

Molecule name

3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
OpenEye OEToolkits 1.7.6 3-thiophen-2-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

Formula

C10 H10 N2 S

Formal charge

0

Molecular weight

190.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(n2c1CCC2)c3sccc3
SMILES CACTVS 3.385 C1Cn2c(C1)ncc2c3sccc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)c2cnc3n2CCC3
Canonical SMILES CACTVS 3.385 C1Cn2c(C1)ncc2c3sccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)c2cnc3n2CCC3

IUPAC InChI

InChI=1S/C10H10N2S/c1-4-10-11-7-8(12(10)5-1)9-3-2-6-13-9/h2-3,6-7H,1,4-5H2

IUPAC InChI key

LYZIBEKPTIUDDV-UHFFFAOYSA-N
556

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-12

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned



556 : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAF C CAF N N N 0 3.582 -0.244 -0.108
2 CAE C CAE N N N 0 3.051 -1.653 0.239
3 CAG C CAG N N N 0 1.566 -1.544 -0.171
4 NAM N NAM N Y N 0 1.234 -0.116 -0.072
5 CAK C CAK N Y N 0 2.356 0.645 -0.037
6 NAH N NAH N Y N 0 2.008 1.905 0.046
7 CAD C CAD N Y N 0 0.675 2.004 0.073
8 CAL C CAL N Y N 0 0.159 0.746 0.0
9 CAJ C CAJ N Y N 0 -1.268 0.377 -0.001
10 SAI S SAI N Y N 0 -1.893 -1.267 0.029
11 CAB C CAB N Y N 0 -3.547 -0.673 0.007
12 CAA C CAA N Y N 0 -3.548 0.663 -0.02
13 CAC C CAC N Y N 0 -2.299 1.249 -0.02
14 H1 H H1 N N N 0 4.325 0.073 0.623
15 H2 H H2 N N N 0 4.005 -0.231 -1.112
16 H3 H H3 N N N 0 3.562 -2.418 -0.347
17 H4 H H4 N N N 0 3.146 -1.854 1.306
18 H5 H H5 N N N 0 1.432 -1.891 -1.196
19 H6 H H6 N N N 0 0.943 -2.124 0.509
20 H7 H H7 N N N 0 0.108 2.92 0.139
21 H8 H H8 N N N 0 -4.431 -1.294 0.015
22 H9 H H9 N N N 0 -4.459 1.242 -0.038
23 H10 H H10 N N N 0 -2.157 2.319 -0.04



556 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAE CAG C C sing 1.54 N N
2 CAE CAF C C sing 1.55 N N
3 CAG NAM C N sing 1.47 N N
4 CAF CAK C C sing 1.52 N N
5 NAM CAK N C sing 1.36 N Y
6 NAM CAL N C sing 1.38 N Y
7 CAC CAA C C sing 1.38 N Y
8 CAC CAJ C C doub 1.35 N Y
9 CAK NAH C N doub 1.31 N Y
10 CAA CAB C C doub 1.34 N Y
11 CAL CAJ C C sing 1.47 N N
12 CAL CAD C C doub 1.36 N Y
13 CAJ SAI C S sing 1.76 N Y
14 NAH CAD N C sing 1.34 N Y
15 CAB SAI C S sing 1.76 N Y
16 CAF H1 C H sing 1.09 N N
17 CAF H2 C H sing 1.09 N N
18 CAE H3 C H sing 1.09 N N
19 CAE H4 C H sing 1.09 N N
20 CAG H5 C H sing 1.09 N N
21 CAG H6 C H sing 1.09 N N
22 CAD H7 C H sing 1.08 N N
23 CAB H8 C H sing 1.08 N N
24 CAA H9 C H sing 1.08 N N
25 CAC H10 C H sing 1.08 N N



556 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
556 4nvo Open in New Window Bound ligand 1 1