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C5I : Summary
Code
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C5I
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One-letter code
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X
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Molecule name
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3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
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Systematic names
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Formula
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C15 H15 N7 O
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Formal charge
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0
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Molecular weight
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309.326 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4 |
SMILES
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CACTVS |
3.370 |
O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N |
Canonical SMILES
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CACTVS |
3.370 |
O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N |
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IUPAC InChI | InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1 |
IUPAC InChI key | COGIAVJREKAVDL-SNVBAGLBSA-N |
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wwPDB Information |
Atom count
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38 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-12-10
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Last modified at
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2013-05-17
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Status
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Released
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Obsoleted
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Not Assigned
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C5I : Atoms of Molecule
Total Number of Atoms: 38
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 |
1.727 |
-1.962 |
-0.952 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.564 |
-3.004 |
-1.093 |
3 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
3.783 |
-2.694 |
-0.555 |
4 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.761 |
-1.418 |
-0.043 |
5 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.474 |
-0.907 |
-0.269 |
6 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
2.171 |
0.395 |
0.158 |
7 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
3.177 |
1.138 |
0.801 |
8 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
4.436 |
0.546 |
0.985 |
9 |
N10 |
N |
N10 |
N |
Y |
N |
0 |
4.68 |
-0.674 |
0.571 |
10 |
N11 |
N |
N11 |
N |
Y |
N |
0 |
2.657 |
2.34 |
1.115 |
11 |
N12 |
N |
N12 |
N |
Y |
N |
0 |
1.431 |
2.41 |
0.729 |
12 |
N13 |
N |
N13 |
N |
Y |
N |
0 |
1.069 |
1.201 |
0.114 |
13 |
C14 |
C |
C14 |
R |
N |
N |
0 |
-0.237 |
0.869 |
-0.462 |
14 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-0.565 |
1.856 |
-1.585 |
15 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-1.914 |
1.49 |
-2.21 |
16 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-3.009 |
1.589 |
-1.143 |
17 |
N19 |
N |
N19 |
N |
N |
N |
0 |
-2.629 |
0.753 |
0.004 |
18 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-1.313 |
0.961 |
0.624 |
19 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-3.471 |
-0.186 |
0.479 |
20 |
O22 |
O |
O22 |
N |
N |
N |
0 |
-3.146 |
-0.869 |
1.426 |
21 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-4.818 |
-0.387 |
-0.168 |
22 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-5.542 |
-1.462 |
0.53 |
23 |
N25 |
N |
N25 |
N |
N |
N |
0 |
-6.1 |
-2.292 |
1.068 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.701 |
-1.913 |
-1.283 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.313 |
-3.944 |
-1.561 |
26 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
4.55 |
-3.287 |
-0.537 |
27 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.218 |
1.105 |
1.477 |
28 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.21 |
-0.144 |
-0.864 |
29 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.616 |
2.866 |
-1.178 |
30 |
H16A |
H |
H16A |
N |
N |
N |
0 |
0.212 |
1.811 |
-2.347 |
31 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.136 |
2.179 |
-3.024 |
32 |
H17A |
H |
H17A |
N |
N |
N |
0 |
-1.872 |
0.472 |
-2.595 |
33 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.114 |
2.625 |
-0.822 |
34 |
H18A |
H |
H18A |
N |
N |
N |
0 |
-3.954 |
1.234 |
-1.556 |
35 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.139 |
0.192 |
1.377 |
36 |
H23A |
H |
H23A |
N |
N |
N |
0 |
-4.681 |
-0.66 |
-1.214 |
37 |
H20A |
H |
H20A |
N |
N |
N |
0 |
-1.28 |
1.946 |
1.089 |
38 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.392 |
0.538 |
-0.106 |
C5I : Chemical Bonds
Total Number of Bonds: 41
C5I : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
C5I |
4i5c |
Bound ligand
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2 |
1 |
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