![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
96S : Summary
Code ![](/pdbe/static/images/help.png)
|
96S
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C20 H19 Cl2 N5 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
432.303 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC |
SMILES
|
CACTVS |
3.385 |
CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC |
Canonical SMILES
|
CACTVS |
3.385 |
CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RDYREYRDYHMQKI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
48 (29 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2017-04-04
|
Last modified at ![](/pdbe/static/images/help.png)
|
2019-03-08
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|