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92P : Summary
Code
|
92P
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One-letter code
|
X
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Molecule name
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1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
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Systematic names
|
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Formula
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C9 H8 N2 O2
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Formal charge
|
0
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Molecular weight
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176.172 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(OC)c2c1cccnc1nc2 |
SMILES
|
CACTVS |
3.385 |
COC(=O)c1c[nH]c2ncccc12 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
COC(=O)c1c[nH]c2c1cccn2 |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)c1c[nH]c2ncccc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
COC(=O)c1c[nH]c2c1cccn2 |
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IUPAC InChI | InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11) |
IUPAC InChI key | XYRUNIAHPKBUJT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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21 (13 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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|
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
|
2013-02-04
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Last modified at
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2014-09-05
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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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|
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92P : 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 |
-2.586 |
1.702 |
0.001 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-3.433 |
0.606 |
0.0 |
3 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-2.966 |
-0.625 |
0.0 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.217 |
1.501 |
0.0 |
5 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
-0.933 |
-2.043 |
0.0 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.395 |
-1.775 |
0.0 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
0.592 |
-0.424 |
0.0 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-0.747 |
0.19 |
0.0 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-1.663 |
-0.876 |
0.0 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.882 |
0.277 |
0.0 |
11 |
O11 |
O |
O11 |
N |
N |
N |
0 |
1.913 |
1.492 |
0.0 |
12 |
O12 |
O |
O12 |
N |
N |
N |
0 |
3.032 |
-0.427 |
0.0 |
13 |
C13 |
C |
C13 |
N |
N |
N |
0 |
4.269 |
0.332 |
0.0 |
14 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.99 |
2.704 |
-0.004 |
15 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.501 |
0.765 |
0.001 |
16 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.532 |
2.337 |
0.0 |
17 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.316 |
-2.934 |
0.001 |
18 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.179 |
-2.517 |
0.0 |
19 |
H131 |
H |
H131 |
N |
N |
N |
0 |
4.31 |
0.96 |
-0.89 |
20 |
H132 |
H |
H132 |
N |
N |
N |
0 |
4.31 |
0.96 |
0.89 |
21 |
H133 |
H |
H133 |
N |
N |
N |
0 |
5.116 |
-0.354 |
0.001 |
92P : Chemical Bonds
Total Number of Bonds: 22
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
C2 |
C |
C |
sing |
1.39 |
N |
Y |
2 |
C1 |
C4 |
C |
C |
doub |
1.38 |
N |
Y |
3 |
C2 |
N3 |
C |
N |
doub |
1.32 |
N |
Y |
4 |
N3 |
C9 |
N |
C |
sing |
1.33 |
N |
Y |
5 |
C4 |
C8 |
C |
C |
sing |
1.39 |
N |
Y |
6 |
N5 |
C6 |
N |
C |
sing |
1.35 |
N |
Y |
7 |
N5 |
C9 |
N |
C |
sing |
1.38 |
N |
Y |
8 |
C6 |
C7 |
C |
C |
doub |
1.37 |
N |
Y |
9 |
C7 |
C8 |
C |
C |
sing |
1.47 |
N |
Y |
10 |
C7 |
C10 |
C |
C |
sing |
1.47 |
N |
N |
11 |
C8 |
C9 |
C |
C |
doub |
1.41 |
N |
Y |
12 |
C10 |
O11 |
C |
O |
doub |
1.22 |
N |
N |
13 |
C10 |
O12 |
C |
O |
sing |
1.35 |
N |
N |
14 |
O12 |
C13 |
O |
C |
sing |
1.45 |
N |
N |
15 |
C1 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
16 |
C2 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
17 |
C4 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
18 |
N5 |
H5 |
N |
H |
sing |
0.97 |
N |
N |
19 |
C6 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
20 |
C13 |
H131 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C13 |
H132 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C13 |
H133 |
C |
H |
sing |
1.09 |
N |
N |
92P : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
92P |
3zls |
Bound ligand
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1 |
1 |
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