Chemical Components in the PDB

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0T3 : Summary

Code

0T3

One-letter code

X

Molecule name

4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile

Synonyms

fadrozole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
OpenEye OEToolkits 1.7.6 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzenecarbonitrile

Formula

C14 H13 N3

Formal charge

0

Molecular weight

223.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccc(cc1)C3n2cncc2CCC3
SMILES CACTVS 3.370 N#Cc1ccc(cc1)[CH]2CCCc3cncn23
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#N)C2CCCc3n2cnc3
Canonical SMILES CACTVS 3.370 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3

IUPAC InChI

InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1

IUPAC InChI key

CLPFFLWZZBQMAO-CQSZACIVSA-N
0T3

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-30

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



0T3 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 2.908 -2.071 -0.12
2 C02 C C02 N N N 0 1.387 -1.935 -0.224
3 C03 C C03 R N N 0 0.908 -0.787 0.672
4 N04 N N04 N Y N 0 1.707 0.404 0.377
5 C05 C C05 N Y N 0 1.438 1.686 0.678
6 N06 N N06 N Y N 0 2.414 2.432 0.228
7 C07 C C07 N Y N 0 3.331 1.653 -0.37
8 C08 C C08 N Y N 0 2.907 0.386 -0.287
9 C09 C C09 N N N 0 3.573 -0.866 -0.799
10 C10 C C10 N Y N 0 -0.546 -0.503 0.396
11 C11 C C11 N Y N 0 -1.477 -0.622 1.413
12 C12 C C12 N Y N 0 -2.809 -0.363 1.166
13 C13 C C13 N Y N 0 -3.217 0.021 -0.112
14 C14 C C14 N Y N 0 -2.273 0.139 -1.134
15 C15 C C15 N Y N 0 -0.943 -0.118 -0.873
16 C16 C C16 N N N 0 -4.6 0.286 -0.376
17 N17 N N17 N N N 0 -5.696 0.497 -0.586
18 H1 H H1 N N N 0 3.2 -2.103 0.93
19 H2 H H2 N N N 0 3.226 -2.989 -0.615
20 H3 H H3 N N N 0 1.111 -1.727 -1.258
21 H4 H H4 N N N 0 0.917 -2.865 0.095
22 H5 H H5 N N N 0 1.036 -1.063 1.719
23 H6 H H6 N N N 0 0.564 2.041 1.204
24 H7 H H7 N N N 0 4.245 1.989 -0.836
25 H8 H H8 N N N 0 4.635 -0.845 -0.554
26 H9 H H9 N N N 0 3.445 -0.935 -1.879
27 H10 H H10 N N N 0 -1.159 -0.919 2.401
28 H11 H H11 N N N 0 -3.534 -0.457 1.961
29 H12 H H12 N N N 0 -2.582 0.436 -2.125
30 H13 H H13 N N N 0 -0.212 -0.026 -1.662



0T3 : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N17 C16 N C trip 1.14 N N
2 C16 C13 C C sing 1.43 N N
3 C13 C14 C C doub 1.4 N Y
4 C13 C12 C C sing 1.4 N Y
5 C14 C15 C C sing 1.38 N Y
6 C12 C11 C C doub 1.38 N Y
7 C15 C10 C C doub 1.38 N Y
8 C11 C10 C C sing 1.38 N Y
9 C10 C03 C C sing 1.51 N N
10 C01 C02 C C sing 1.53 N N
11 C01 C09 C C sing 1.53 N N
12 C02 C03 C C sing 1.53 N N
13 C03 N04 C N sing 1.46 N N
14 C09 C08 C C sing 1.51 N N
15 N04 C08 N C sing 1.37 N Y
16 N04 C05 N C sing 1.34 N Y
17 C08 C07 C C doub 1.34 N Y
18 C05 N06 C N doub 1.31 N Y
19 C07 N06 C N sing 1.34 N Y
20 C01 H1 C H sing 1.09 N N
21 C01 H2 C H sing 1.09 N N
22 C02 H3 C H sing 1.09 N N
23 C02 H4 C H sing 1.09 N N
24 C03 H5 C H sing 1.09 N N
25 C05 H6 C H sing 1.08 N N
26 C07 H7 C H sing 1.08 N N
27 C09 H8 C H sing 1.09 N N
28 C09 H9 C H sing 1.09 N N
29 C11 H10 C H sing 1.08 N N
30 C12 H11 C H sing 1.08 N N
31 C14 H12 C H sing 1.08 N N
32 C15 H13 C H sing 1.08 N N



0T3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0T3 4fdh Open in New Window Bound ligand 12 1