|
H7W : Summary
Code
|
H7W
|
One-letter code
|
X
|
Molecule name
|
(1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
|
Systematic names
|
|
Formula
|
C21 H29 N3 O2
|
Formal charge
|
0
|
Molecular weight
|
355.474 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N |
|
IUPAC InChI | InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1 |
IUPAC InChI key | OYGLTKXMFGWXJT-AWEZNQCLSA-N |
|
wwPDB Information |
Atom count
|
55 (26 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-11-20
|
Last modified at
|
2019-04-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|