![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
W7V : Summary
Code ![](/pdbe/static/images/help.png)
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W7V
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C11 H15 N3 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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205.256 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1CCC3C1(C(N(C)c2cnnc2)=O)C3 |
SMILES
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CACTVS |
3.385 |
CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(c1c[nH]nc1)C(=O)C23CCCC2C3 |
Canonical SMILES
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CACTVS |
3.385 |
CN(C(=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(c1c[nH]nc1)C(=O)C23CCC[C@@H]2C3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KPSCQDHJPNEXSJ-LDYMZIIASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (15 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-09-29
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Last modified at ![](/pdbe/static/images/help.png)
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2020-12-11
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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W7V : 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 |
C10 |
C |
C1 |
N |
N |
N |
0 |
2.251 |
-1.04 |
-0.803 |
2 |
C15 |
C |
C2 |
N |
Y |
N |
0 |
-3.132 |
-0.991 |
-0.004 |
3 |
C01 |
C |
C3 |
N |
N |
N |
0 |
-0.391 |
-1.992 |
0.389 |
4 |
C03 |
C |
C4 |
N |
N |
N |
0 |
0.275 |
0.343 |
0.185 |
5 |
C05 |
C |
C5 |
S |
N |
N |
0 |
1.714 |
-0.094 |
0.292 |
6 |
C06 |
C |
C6 |
N |
N |
N |
0 |
2.39 |
-0.119 |
1.664 |
7 |
C07 |
C |
C7 |
R |
N |
N |
0 |
2.837 |
0.914 |
0.591 |
8 |
C08 |
C |
C8 |
N |
N |
N |
0 |
4.017 |
0.546 |
-0.331 |
9 |
C09 |
C |
C9 |
N |
N |
N |
0 |
3.357 |
-0.215 |
-1.507 |
10 |
C11 |
C |
C10 |
N |
Y |
N |
0 |
-2.047 |
-0.175 |
0.01 |
11 |
C12 |
C |
C11 |
N |
Y |
N |
0 |
-2.496 |
1.139 |
-0.187 |
12 |
N02 |
N |
N1 |
N |
N |
N |
0 |
-0.711 |
-0.576 |
0.192 |
13 |
N13 |
N |
N2 |
N |
Y |
N |
0 |
-3.798 |
1.115 |
-0.316 |
14 |
N14 |
N |
N3 |
N |
Y |
N |
0 |
-4.227 |
-0.214 |
-0.205 |
15 |
O04 |
O |
O1 |
N |
N |
N |
0 |
0.005 |
1.522 |
0.094 |
16 |
H102 |
H |
H1 |
N |
N |
N |
0 |
2.672 |
-1.94 |
-0.356 |
17 |
H101 |
H |
H2 |
N |
N |
N |
0 |
1.46 |
-1.297 |
-1.507 |
18 |
H151 |
H |
H3 |
N |
N |
N |
0 |
-3.125 |
-2.065 |
0.117 |
19 |
H012 |
H |
H4 |
N |
N |
N |
0 |
-0.325 |
-2.205 |
1.456 |
20 |
H013 |
H |
H5 |
N |
N |
N |
0 |
-1.173 |
-2.606 |
-0.056 |
21 |
H011 |
H |
H6 |
N |
N |
N |
0 |
0.563 |
-2.218 |
-0.086 |
22 |
H061 |
H |
H7 |
N |
N |
N |
0 |
1.819 |
0.259 |
2.512 |
23 |
H062 |
H |
H8 |
N |
N |
N |
0 |
3.056 |
-0.954 |
1.881 |
24 |
H071 |
H |
H9 |
N |
N |
N |
0 |
2.622 |
1.972 |
0.745 |
25 |
H082 |
H |
H10 |
N |
N |
N |
0 |
4.515 |
1.447 |
-0.691 |
26 |
H081 |
H |
H11 |
N |
N |
N |
0 |
4.725 |
-0.096 |
0.193 |
27 |
H091 |
H |
H12 |
N |
N |
N |
0 |
4.077 |
-0.873 |
-1.994 |
28 |
H092 |
H |
H13 |
N |
N |
N |
0 |
2.922 |
0.482 |
-2.224 |
29 |
H121 |
H |
H14 |
N |
N |
N |
0 |
-1.873 |
2.021 |
-0.226 |
30 |
H141 |
H |
H15 |
N |
N |
N |
0 |
-5.144 |
-0.524 |
-0.266 |
W7V : Chemical Bonds
Total Number of Bonds: 32
W7V : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
W7V |
5rvc ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725601216810) |
Bound ligand
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1 |
1 |
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